REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1iz1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEFRQLKYFI AVAEAGNMAA AAKRLHVSQP PITRQMQALE ADLGVVLLER DATA SEQUENCE SHRGIELTAA GHAFLEDARR ILELAGRSGD RSRAAARGDV GELSVAYFGT DATA SEQUENCE PIYRSLPLLL RAFLTSTPTA TVSLTHMTKD EQVEGLLAGT IHVGFSRFFP DATA SEQUENCE RHPGIEIVNI AQEDLYLAVH RSQSGKFGKT CKLADLRAVE LTLFPRGGRP DATA SEQUENCE SFADEVIGLF KHAGIEPRIA RVVEDATAAL ALTMAGAASS IVPASVAAIR DATA SEQUENCE WPDIAFARIV GTRVKVPISC IFRKEKQPPI LARFVEHVRR SA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.202 176.300 -0.163 0.000 1.140 1 M CA 0.000 55.234 55.300 -0.110 0.000 0.988 1 M CB 0.000 32.547 32.600 -0.089 0.000 1.302 2 E N 1.564 121.666 120.200 -0.163 0.000 2.367 2 E HA 0.503 4.854 4.350 0.001 0.000 0.273 2 E C -0.512 175.971 176.600 -0.195 0.000 0.903 2 E CA -0.365 55.909 56.400 -0.211 0.000 0.764 2 E CB 1.488 31.121 29.700 -0.113 0.000 1.252 2 E HN 0.571 nan 8.360 nan 0.000 0.446 3 F N 0.636 120.585 119.950 -0.001 0.000 2.216 3 F HA -0.110 4.418 4.527 0.001 0.000 0.300 3 F C 2.334 178.128 175.800 -0.009 0.000 1.085 3 F CA 1.047 59.051 58.000 0.007 0.000 1.326 3 F CB 0.054 39.059 39.000 0.007 0.000 1.027 3 F HN 0.394 nan 8.300 nan 0.000 0.497 4 R N 0.661 121.211 120.500 0.083 0.000 2.075 4 R HA -0.180 4.161 4.340 0.001 0.000 0.232 4 R C 2.081 178.272 176.300 -0.182 0.000 1.126 4 R CA 1.585 57.623 56.100 -0.104 0.000 0.963 4 R CB -0.215 29.926 30.300 -0.266 0.000 0.858 4 R HN 0.336 nan 8.270 nan 0.000 0.435 5 Q N 0.334 120.071 119.800 -0.104 0.000 2.020 5 Q HA -0.169 4.172 4.340 0.001 0.000 0.202 5 Q C 2.288 178.390 176.000 0.171 0.000 0.982 5 Q CA 1.839 57.635 55.803 -0.011 0.000 0.838 5 Q CB -0.181 28.547 28.738 -0.017 0.000 0.899 5 Q HN 0.368 nan 8.270 nan 0.000 0.423 6 L N 0.871 122.205 121.223 0.186 0.000 2.013 6 L HA -0.245 4.096 4.340 0.001 0.000 0.212 6 L C 2.656 179.690 176.870 0.274 0.000 1.073 6 L CA 1.386 56.382 54.840 0.260 0.000 0.753 6 L CB -0.617 41.554 42.059 0.187 0.000 0.890 6 L HN 0.236 nan 8.230 nan 0.000 0.432 7 K N -0.454 120.092 120.400 0.243 0.000 2.057 7 K HA -0.201 4.120 4.320 0.001 0.000 0.206 7 K C 2.280 179.080 176.600 0.332 0.000 1.050 7 K CA 1.486 57.921 56.287 0.247 0.000 0.935 7 K CB -0.103 32.543 32.500 0.242 0.000 0.715 7 K HN 0.149 nan 8.250 nan 0.000 0.439 8 Y N -0.048 120.324 120.300 0.119 0.000 2.314 8 Y HA -0.151 4.400 4.550 0.002 0.000 0.293 8 Y C 2.067 178.059 175.900 0.153 0.000 1.129 8 Y CA 0.472 58.635 58.100 0.105 0.000 1.201 8 Y CB -0.720 37.801 38.460 0.103 0.000 0.999 8 Y HN 0.105 nan 8.280 nan 0.000 0.541 9 F N 0.297 120.376 119.950 0.214 0.000 2.113 9 F HA -0.178 4.349 4.527 0.001 0.000 0.297 9 F C 2.074 177.928 175.800 0.090 0.000 1.103 9 F CA 1.096 59.182 58.000 0.144 0.000 1.248 9 F CB -0.928 38.179 39.000 0.177 0.000 0.999 9 F HN -0.052 nan 8.300 nan 0.000 0.475 10 I N 0.545 121.072 120.570 -0.070 0.000 2.151 10 I HA -0.362 3.809 4.170 0.001 0.000 0.243 10 I C 2.716 178.730 176.117 -0.171 0.000 1.080 10 I CA 1.604 62.766 61.300 -0.229 0.000 1.339 10 I CB -0.981 36.972 38.000 -0.077 0.000 1.039 10 I HN 0.249 nan 8.210 nan 0.000 0.409 11 A N 0.112 122.893 122.820 -0.065 0.000 1.877 11 A HA -0.168 4.153 4.320 0.001 0.000 0.216 11 A C 2.413 179.943 177.584 -0.091 0.000 1.186 11 A CA 1.958 53.947 52.037 -0.080 0.000 0.620 11 A CB -1.083 17.863 19.000 -0.090 0.000 0.822 11 A HN 0.246 nan 8.150 nan 0.000 0.443 12 V N -0.150 119.729 119.914 -0.060 0.000 2.469 12 V HA -0.261 3.860 4.120 0.001 0.000 0.251 12 V C 2.979 179.018 176.094 -0.092 0.000 1.064 12 V CA 1.952 64.228 62.300 -0.040 0.000 1.066 12 V CB -1.197 30.661 31.823 0.058 0.000 0.667 12 V HN 0.631 nan 8.190 nan 0.000 0.461 13 A N -0.593 122.102 122.820 -0.207 0.000 1.897 13 A HA -0.174 4.147 4.320 0.001 0.000 0.215 13 A C 2.213 179.707 177.584 -0.149 0.000 1.181 13 A CA 1.591 53.478 52.037 -0.250 0.000 0.620 13 A CB -0.321 18.375 19.000 -0.506 0.000 0.821 13 A HN 0.596 nan 8.150 nan 0.000 0.443 14 E N -0.380 119.740 120.200 -0.135 0.000 2.051 14 E HA 0.004 4.355 4.350 0.001 0.000 0.189 14 E C 2.293 178.856 176.600 -0.063 0.000 0.979 14 E CA 0.781 57.130 56.400 -0.085 0.000 0.803 14 E CB -0.223 29.429 29.700 -0.081 0.000 0.761 14 E HN 0.565 nan 8.360 nan 0.000 0.451 15 A N 0.307 123.087 122.820 -0.066 0.000 2.015 15 A HA 0.008 4.329 4.320 0.001 0.000 0.219 15 A C 2.074 179.634 177.584 -0.040 0.000 1.163 15 A CA 1.465 53.471 52.037 -0.052 0.000 0.646 15 A CB -0.747 18.218 19.000 -0.058 0.000 0.806 15 A HN 0.413 nan 8.150 nan 0.000 0.448 16 G N -0.768 108.007 108.800 -0.042 0.000 2.220 16 G HA2 -0.340 3.620 3.960 0.001 0.000 0.269 16 G HA3 -0.340 3.620 3.960 0.001 0.000 0.269 16 G C -0.005 174.881 174.900 -0.023 0.000 0.977 16 G CA 1.230 46.312 45.100 -0.030 0.000 0.634 16 G HN 1.614 nan 8.290 nan 0.000 0.539 17 N N -2.590 116.097 118.700 -0.022 0.000 2.598 17 N HA 0.606 5.347 4.740 0.001 0.000 0.263 17 N C 0.781 176.282 175.510 -0.014 0.000 1.254 17 N CA -0.601 52.441 53.050 -0.014 0.000 0.863 17 N CB 0.313 38.792 38.487 -0.013 0.000 1.586 17 N HN -0.151 nan 8.380 nan 0.000 0.491 18 M N 0.449 120.046 119.600 -0.005 0.000 2.117 18 M HA -0.070 4.411 4.480 0.001 0.000 0.262 18 M C 1.947 178.239 176.300 -0.014 0.000 1.065 18 M CA 2.063 57.359 55.300 -0.006 0.000 1.114 18 M CB -1.424 31.180 32.600 0.006 0.000 1.361 18 M HN 0.880 nan 8.290 nan 0.000 0.408 19 A N 0.340 123.155 122.820 -0.009 0.000 1.908 19 A HA -0.053 4.268 4.320 0.001 0.000 0.218 19 A C 2.411 179.984 177.584 -0.019 0.000 1.181 19 A CA 2.240 54.272 52.037 -0.009 0.000 0.627 19 A CB -0.838 18.160 19.000 -0.003 0.000 0.818 19 A HN 0.504 nan 8.150 nan 0.000 0.445 20 A N -0.476 122.330 122.820 -0.024 0.000 1.929 20 A HA 0.290 4.611 4.320 0.001 0.000 0.216 20 A C 2.473 180.025 177.584 -0.053 0.000 1.176 20 A CA 1.718 53.736 52.037 -0.032 0.000 0.628 20 A CB -0.893 18.090 19.000 -0.029 0.000 0.816 20 A HN 1.006 nan 8.150 nan 0.000 0.444 21 A N 0.013 122.798 122.820 -0.060 0.000 1.930 21 A HA 0.187 4.508 4.320 0.001 0.000 0.217 21 A C 2.468 179.978 177.584 -0.122 0.000 1.175 21 A CA 1.927 53.909 52.037 -0.091 0.000 0.627 21 A CB -0.929 18.025 19.000 -0.076 0.000 0.815 21 A HN 0.991 nan 8.150 nan 0.000 0.443 22 A N -0.011 122.756 122.820 -0.088 0.000 1.933 22 A HA -0.174 4.146 4.320 0.001 0.000 0.218 22 A C 2.113 179.659 177.584 -0.063 0.000 1.175 22 A CA 2.027 54.015 52.037 -0.082 0.000 0.628 22 A CB -0.440 18.537 19.000 -0.038 0.000 0.814 22 A HN 0.574 nan 8.150 nan 0.000 0.444 23 K N -0.115 120.260 120.400 -0.042 0.000 2.148 23 K HA -0.180 4.141 4.320 0.001 0.000 0.204 23 K C 2.079 178.633 176.600 -0.077 0.000 1.050 23 K CA 1.607 57.892 56.287 -0.003 0.000 0.942 23 K CB -0.092 32.411 32.500 0.004 0.000 0.724 23 K HN 0.439 nan 8.250 nan 0.000 0.446 24 R N 0.115 120.518 120.500 -0.162 0.000 2.246 24 R HA 0.081 4.422 4.340 0.001 0.000 0.199 24 R C 1.039 177.090 176.300 -0.415 0.000 0.984 24 R CA 0.910 56.855 56.100 -0.258 0.000 1.015 24 R CB 0.060 30.263 30.300 -0.160 0.000 0.930 24 R HN 0.215 nan 8.270 nan 0.000 0.475 25 L N 0.095 121.099 121.223 -0.364 0.000 2.808 25 L HA 0.294 4.635 4.340 0.001 0.000 0.246 25 L C -0.232 176.505 176.870 -0.221 0.000 1.153 25 L CA -0.414 54.216 54.840 -0.351 0.000 0.956 25 L CB 0.001 41.805 42.059 -0.424 0.000 1.270 25 L HN 0.281 nan 8.230 nan 0.000 0.528 26 H N -1.028 118.004 119.070 -0.065 0.000 2.741 26 H HA -0.132 4.424 4.556 0.001 0.000 0.305 26 H C -0.275 175.037 175.328 -0.027 0.000 1.169 26 H CA 0.493 56.521 56.048 -0.034 0.000 1.144 26 H CB -1.751 28.002 29.762 -0.015 0.000 1.397 26 H HN 0.154 nan 8.280 nan 0.000 0.409 27 V N -0.846 119.090 119.914 0.036 0.000 3.130 27 V HA 0.510 4.631 4.120 0.001 0.000 0.310 27 V C 0.561 176.658 176.094 0.005 0.000 1.158 27 V CA -0.366 61.946 62.300 0.019 0.000 1.029 27 V CB 2.753 34.563 31.823 -0.022 0.000 1.057 27 V HN 0.370 nan 8.190 nan 0.000 0.436 28 S N 0.662 116.376 115.700 0.024 0.000 2.640 28 S HA 0.246 4.716 4.470 0.001 0.000 0.262 28 S C 0.812 175.421 174.600 0.014 0.000 1.232 28 S CA 0.061 58.273 58.200 0.021 0.000 0.988 28 S CB 1.154 64.372 63.200 0.031 0.000 1.034 28 S HN 0.791 nan 8.310 nan 0.000 0.569 29 Q N 0.299 120.109 119.800 0.018 0.000 2.061 29 Q HA 0.033 4.374 4.340 0.001 0.000 0.195 29 Q C -0.897 175.125 176.000 0.038 0.000 0.967 29 Q CA 1.058 56.873 55.803 0.019 0.000 0.829 29 Q CB -0.972 27.776 28.738 0.017 0.000 0.900 29 Q HN 0.506 nan 8.270 nan 0.000 0.450 30 P HA -0.105 nan 4.420 nan 0.000 0.216 30 P C -1.733 175.609 177.300 0.069 0.000 1.150 30 P CA 1.555 64.684 63.100 0.048 0.000 0.837 30 P CB -0.906 30.817 31.700 0.038 0.000 0.786 31 P HA -0.129 nan 4.420 nan 0.000 0.218 31 P C 1.450 178.875 177.300 0.208 0.000 1.148 31 P CA 1.197 64.379 63.100 0.137 0.000 0.822 31 P CB -0.465 31.338 31.700 0.171 0.000 0.784 32 I N -1.296 119.390 120.570 0.194 0.000 2.163 32 I HA -0.218 3.952 4.170 0.001 0.000 0.240 32 I C 2.119 178.338 176.117 0.170 0.000 1.081 32 I CA 1.622 63.062 61.300 0.233 0.000 1.353 32 I CB -1.372 36.676 38.000 0.081 0.000 1.054 32 I HN -0.049 nan 8.210 nan 0.000 0.407 33 T N 0.578 115.194 114.554 0.104 0.000 2.699 33 T HA -0.224 4.126 4.350 0.001 0.000 0.268 33 T C 2.044 176.783 174.700 0.065 0.000 1.036 33 T CA 1.523 63.668 62.100 0.074 0.000 1.147 33 T CB -0.292 68.607 68.868 0.052 0.000 0.862 33 T HN 0.288 nan 8.240 nan 0.000 0.446 34 R N 0.304 120.845 120.500 0.068 0.000 2.075 34 R HA -0.035 4.305 4.340 0.001 0.000 0.232 34 R C 2.692 179.012 176.300 0.033 0.000 1.126 34 R CA 1.138 57.264 56.100 0.042 0.000 0.963 34 R CB -0.201 30.122 30.300 0.040 0.000 0.858 34 R HN 0.249 nan 8.270 nan 0.000 0.435 35 Q N -0.193 119.645 119.800 0.062 0.000 2.167 35 Q HA -0.019 4.322 4.340 0.001 0.000 0.202 35 Q C 1.821 177.840 176.000 0.032 0.000 0.970 35 Q CA 1.339 57.156 55.803 0.023 0.000 0.855 35 Q CB 0.224 28.970 28.738 0.013 0.000 0.911 35 Q HN 0.165 nan 8.270 nan 0.000 0.438 36 M N -0.540 119.102 119.600 0.071 0.000 2.288 36 M HA -0.065 4.416 4.480 0.001 0.000 0.266 36 M C 1.950 178.241 176.300 -0.014 0.000 1.072 36 M CA 1.131 56.458 55.300 0.044 0.000 1.132 36 M CB -0.799 31.854 32.600 0.090 0.000 1.386 36 M HN 0.235 nan 8.290 nan 0.000 0.432 37 Q N 1.120 120.918 119.800 -0.004 0.000 2.046 37 Q HA -0.004 4.337 4.340 0.001 0.000 0.200 37 Q C 1.997 177.971 176.000 -0.044 0.000 0.975 37 Q CA 2.492 58.281 55.803 -0.023 0.000 0.836 37 Q CB -0.576 28.157 28.738 -0.008 0.000 0.896 37 Q HN 0.399 nan 8.270 nan 0.000 0.428 38 A N 0.743 123.540 122.820 -0.039 0.000 1.908 38 A HA -0.160 4.161 4.320 0.001 0.000 0.218 38 A C 2.214 179.747 177.584 -0.085 0.000 1.181 38 A CA 1.518 53.522 52.037 -0.055 0.000 0.627 38 A CB -0.912 18.059 19.000 -0.049 0.000 0.818 38 A HN 0.510 nan 8.150 nan 0.000 0.445 39 L N -0.783 120.382 121.223 -0.097 0.000 2.056 39 L HA -0.160 4.180 4.340 0.001 0.000 0.207 39 L C 2.515 179.255 176.870 -0.217 0.000 1.078 39 L CA 1.812 56.559 54.840 -0.155 0.000 0.749 39 L CB -0.397 41.566 42.059 -0.160 0.000 0.901 39 L HN 0.523 nan 8.230 nan 0.000 0.433 40 E N -0.305 119.784 120.200 -0.185 0.000 2.150 40 E HA -0.169 4.182 4.350 0.001 0.000 0.193 40 E C 2.053 178.565 176.600 -0.148 0.000 0.985 40 E CA 0.981 57.268 56.400 -0.188 0.000 0.814 40 E CB -0.058 29.561 29.700 -0.135 0.000 0.752 40 E HN 0.549 nan 8.360 nan 0.000 0.466 41 A N 1.140 123.893 122.820 -0.113 0.000 2.066 41 A HA -0.174 4.147 4.320 0.001 0.000 0.218 41 A C 1.724 179.249 177.584 -0.098 0.000 1.157 41 A CA 1.540 53.523 52.037 -0.091 0.000 0.670 41 A CB -0.200 18.760 19.000 -0.067 0.000 0.804 41 A HN 0.222 nan 8.150 nan 0.000 0.453 42 D N -0.526 119.802 120.400 -0.120 0.000 2.162 42 D HA -0.008 4.633 4.640 0.001 0.000 0.205 42 D C 1.762 177.976 176.300 -0.143 0.000 0.964 42 D CA 0.689 54.618 54.000 -0.119 0.000 0.847 42 D CB -0.092 40.636 40.800 -0.120 0.000 0.988 42 D HN 0.342 nan 8.370 nan 0.000 0.480 43 L N -0.464 120.637 121.223 -0.203 0.000 2.240 43 L HA 0.189 4.530 4.340 0.001 0.000 0.211 43 L C 1.528 178.291 176.870 -0.179 0.000 1.106 43 L CA 0.683 55.379 54.840 -0.240 0.000 0.793 43 L CB -0.324 41.490 42.059 -0.408 0.000 0.927 43 L HN 0.387 nan 8.230 nan 0.000 0.446 44 G N 0.841 109.550 108.800 -0.151 0.000 2.198 44 G HA2 -0.219 3.742 3.960 0.001 0.000 0.257 44 G HA3 -0.219 3.742 3.960 0.001 0.000 0.257 44 G C -0.087 174.746 174.900 -0.112 0.000 1.042 44 G CA 0.260 45.293 45.100 -0.112 0.000 0.791 44 G HN 0.227 nan 8.290 nan 0.000 0.502 45 V N -2.601 117.226 119.914 -0.145 0.000 3.049 45 V HA 0.751 4.872 4.120 0.001 0.000 0.309 45 V C 0.422 176.439 176.094 -0.129 0.000 1.148 45 V CA -1.393 60.831 62.300 -0.126 0.000 0.990 45 V CB 2.105 33.844 31.823 -0.140 0.000 1.039 45 V HN 0.440 nan 8.190 nan 0.000 0.430 46 V N 3.843 123.705 119.914 -0.086 0.000 2.405 46 V HA 0.207 4.328 4.120 0.001 0.000 0.264 46 V C 1.048 177.099 176.094 -0.071 0.000 1.048 46 V CA 0.139 62.397 62.300 -0.071 0.000 0.966 46 V CB 0.586 32.387 31.823 -0.037 0.000 1.015 46 V HN 0.819 nan 8.190 nan 0.000 0.477 47 L N 5.704 126.865 121.223 -0.102 0.000 2.249 47 L HA 0.261 4.601 4.340 0.001 0.000 0.207 47 L C 0.360 177.251 176.870 0.036 0.000 1.090 47 L CA 0.841 55.635 54.840 -0.076 0.000 0.802 47 L CB -0.035 41.856 42.059 -0.279 0.000 0.947 47 L HN 0.650 nan 8.230 nan 0.000 0.453 48 L N -4.424 116.818 121.223 0.031 0.000 2.671 48 L HA 0.652 4.993 4.340 0.001 0.000 0.259 48 L C -1.414 175.475 176.870 0.032 0.000 1.021 48 L CA -0.762 54.111 54.840 0.055 0.000 0.871 48 L CB 1.916 44.048 42.059 0.122 0.000 1.472 48 L HN -0.207 nan 8.230 nan 0.000 0.410 49 E N 0.244 120.462 120.200 0.030 0.000 2.314 49 E HA 0.579 4.930 4.350 0.001 0.000 0.272 49 E C -1.608 175.008 176.600 0.026 0.000 0.884 49 E CA -0.963 55.453 56.400 0.025 0.000 0.753 49 E CB 3.138 32.852 29.700 0.023 0.000 1.213 49 E HN 0.560 nan 8.360 nan 0.000 0.432 50 R N 1.639 122.156 120.500 0.029 0.000 2.437 50 R HA 0.489 4.830 4.340 0.001 0.000 0.310 50 R C -0.737 175.587 176.300 0.040 0.000 0.955 50 R CA -0.108 56.010 56.100 0.029 0.000 0.851 50 R CB 1.179 31.497 30.300 0.031 0.000 1.161 50 R HN 0.729 nan 8.270 nan 0.000 0.446 51 S N 1.981 117.704 115.700 0.039 0.000 2.900 51 S HA 0.187 4.658 4.470 0.001 0.000 0.320 51 S C 1.060 175.714 174.600 0.091 0.000 1.130 51 S CA -0.698 57.557 58.200 0.092 0.000 0.863 51 S CB 0.698 63.966 63.200 0.114 0.000 1.295 51 S HN 0.850 nan 8.310 nan 0.000 0.596 52 H N 0.904 119.980 119.070 0.010 0.000 2.457 52 H HA 0.111 4.668 4.556 0.001 0.000 0.294 52 H C 1.117 176.451 175.328 0.010 0.000 1.064 52 H CA 1.139 57.193 56.048 0.009 0.000 1.330 52 H CB -0.430 29.337 29.762 0.008 0.000 1.395 52 H HN 0.571 nan 8.280 nan 0.000 0.541 53 R N 1.408 121.535 120.500 -0.623 0.000 2.340 53 R HA 0.159 4.500 4.340 0.001 0.000 0.215 53 R C 0.819 177.026 176.300 -0.154 0.000 1.017 53 R CA 0.371 56.237 56.100 -0.390 0.000 1.111 53 R CB -0.033 30.044 30.300 -0.372 0.000 1.049 53 R HN 0.586 nan 8.270 nan 0.000 0.490 54 G N 1.395 110.142 108.800 -0.089 0.000 2.593 54 G HA2 -0.291 3.670 3.960 0.001 0.000 0.237 54 G HA3 -0.291 3.670 3.960 0.001 0.000 0.237 54 G C -0.499 174.388 174.900 -0.022 0.000 1.312 54 G CA -0.733 44.344 45.100 -0.038 0.000 0.896 54 G HN 0.100 nan 8.290 nan 0.000 0.574 55 I N 1.573 122.136 120.570 -0.012 0.000 2.496 55 I HA 0.505 4.676 4.170 0.001 0.000 0.285 55 I C 0.571 176.683 176.117 -0.007 0.000 1.080 55 I CA 0.243 61.542 61.300 -0.001 0.000 1.404 55 I CB 1.337 39.340 38.000 0.005 0.000 1.403 55 I HN 0.542 nan 8.210 nan 0.000 0.539 56 E N 5.592 125.792 120.200 -0.000 0.000 2.244 56 E HA 0.450 4.800 4.350 0.001 0.000 0.260 56 E C -1.147 175.446 176.600 -0.011 0.000 0.884 56 E CA -0.554 55.846 56.400 0.001 0.000 0.777 56 E CB 1.244 30.951 29.700 0.011 0.000 1.197 56 E HN 0.419 nan 8.360 nan 0.000 0.416 57 L N 2.778 123.956 121.223 -0.074 0.000 2.461 57 L HA 0.206 4.547 4.340 0.001 0.000 0.272 57 L C 1.116 177.927 176.870 -0.097 0.000 1.197 57 L CA -0.079 54.670 54.840 -0.152 0.000 0.836 57 L CB 0.308 42.074 42.059 -0.488 0.000 1.105 57 L HN 0.643 nan 8.230 nan 0.000 0.477 58 T N -0.954 113.581 114.554 -0.032 0.000 2.770 58 T HA 0.348 4.698 4.350 0.001 0.000 0.281 58 T C 1.154 175.911 174.700 0.096 0.000 0.981 58 T CA -0.119 62.003 62.100 0.037 0.000 0.955 58 T CB 1.372 70.258 68.868 0.030 0.000 1.060 58 T HN 0.630 nan 8.240 nan 0.000 0.531 59 A N 0.469 123.378 122.820 0.149 0.000 1.933 59 A HA 0.208 4.529 4.320 0.001 0.000 0.218 59 A C 2.632 180.317 177.584 0.169 0.000 1.175 59 A CA 1.774 53.932 52.037 0.202 0.000 0.628 59 A CB -1.560 17.517 19.000 0.128 0.000 0.814 59 A HN 1.220 nan 8.150 nan 0.000 0.444 60 A N -0.440 122.442 122.820 0.104 0.000 1.930 60 A HA 0.167 4.487 4.320 0.001 0.000 0.217 60 A C 2.385 180.053 177.584 0.139 0.000 1.175 60 A CA 1.790 53.880 52.037 0.088 0.000 0.627 60 A CB -1.323 17.687 19.000 0.016 0.000 0.815 60 A HN 0.686 nan 8.150 nan 0.000 0.443 61 G N -0.959 107.916 108.800 0.125 0.000 2.459 61 G HA2 -0.291 3.670 3.960 0.001 0.000 0.217 61 G HA3 -0.291 3.670 3.960 0.001 0.000 0.217 61 G C 1.498 176.579 174.900 0.302 0.000 1.183 61 G CA 1.140 46.392 45.100 0.253 0.000 0.776 61 G HN 0.648 nan 8.290 nan 0.000 0.552 62 H N 0.870 120.070 119.070 0.217 0.000 2.387 62 H HA -0.059 4.498 4.556 0.001 0.000 0.299 62 H C 2.934 178.353 175.328 0.151 0.000 1.099 62 H CA 1.375 57.510 56.048 0.145 0.000 1.315 62 H CB -0.495 29.320 29.762 0.088 0.000 1.380 62 H HN 0.401 nan 8.280 nan 0.000 0.513 63 A N 0.611 123.603 122.820 0.287 0.000 1.898 63 A HA -0.158 4.163 4.320 0.001 0.000 0.216 63 A C 2.267 180.008 177.584 0.262 0.000 1.181 63 A CA 1.180 53.350 52.037 0.221 0.000 0.620 63 A CB -0.807 18.302 19.000 0.180 0.000 0.819 63 A HN 0.310 nan 8.150 nan 0.000 0.442 64 F N -0.111 119.933 119.950 0.157 0.000 2.234 64 F HA -0.004 4.524 4.527 0.001 0.000 0.296 64 F C 1.793 177.764 175.800 0.284 0.000 1.089 64 F CA 0.962 59.063 58.000 0.169 0.000 1.343 64 F CB -0.328 38.719 39.000 0.078 0.000 1.040 64 F HN 0.192 nan 8.300 nan 0.000 0.498 65 L N 0.950 122.391 121.223 0.363 0.000 1.997 65 L HA -0.272 4.069 4.340 0.001 0.000 0.216 65 L C 2.348 179.201 176.870 -0.029 0.000 1.074 65 L CA 2.441 57.343 54.840 0.104 0.000 0.763 65 L CB -1.193 40.862 42.059 -0.007 0.000 0.890 65 L HN 0.353 nan 8.230 nan 0.000 0.434 66 E N -1.139 119.071 120.200 0.017 0.000 2.077 66 E HA -0.237 4.114 4.350 0.001 0.000 0.193 66 E C 1.687 178.257 176.600 -0.050 0.000 0.989 66 E CA 1.490 57.887 56.400 -0.005 0.000 0.800 66 E CB -0.038 29.681 29.700 0.033 0.000 0.746 66 E HN 0.623 nan 8.360 nan 0.000 0.452 67 D N -0.237 120.110 120.400 -0.090 0.000 2.162 67 D HA -0.066 4.575 4.640 0.001 0.000 0.203 67 D C 1.813 177.976 176.300 -0.228 0.000 0.967 67 D CA 0.997 54.920 54.000 -0.129 0.000 0.840 67 D CB -0.075 40.668 40.800 -0.095 0.000 0.972 67 D HN 0.239 nan 8.370 nan 0.000 0.482 68 A N 1.444 124.012 122.820 -0.421 0.000 1.972 68 A HA -0.188 4.133 4.320 0.001 0.000 0.219 68 A C 2.166 179.680 177.584 -0.118 0.000 1.169 68 A CA 1.022 52.841 52.037 -0.362 0.000 0.635 68 A CB -0.390 18.355 19.000 -0.425 0.000 0.810 68 A HN 0.117 nan 8.150 nan 0.000 0.446 69 R N -0.710 119.735 120.500 -0.092 0.000 2.073 69 R HA -0.081 4.259 4.340 0.001 0.000 0.234 69 R C 2.445 178.728 176.300 -0.028 0.000 1.134 69 R CA 1.465 57.538 56.100 -0.044 0.000 0.952 69 R CB -0.327 29.948 30.300 -0.042 0.000 0.850 69 R HN 0.459 nan 8.270 nan 0.000 0.433 70 R N 0.476 120.953 120.500 -0.038 0.000 2.081 70 R HA -0.096 4.245 4.340 0.001 0.000 0.235 70 R C 2.334 178.633 176.300 -0.003 0.000 1.131 70 R CA 1.273 57.359 56.100 -0.023 0.000 0.960 70 R CB -0.425 29.858 30.300 -0.028 0.000 0.856 70 R HN 0.251 nan 8.270 nan 0.000 0.436 71 I N 0.923 121.496 120.570 0.005 0.000 2.226 71 I HA -0.296 3.875 4.170 0.001 0.000 0.245 71 I C 2.306 178.500 176.117 0.128 0.000 1.100 71 I CA 1.296 62.640 61.300 0.073 0.000 1.374 71 I CB -0.162 37.883 38.000 0.075 0.000 1.057 71 I HN 0.130 nan 8.210 nan 0.000 0.413 72 L N 0.030 121.311 121.223 0.097 0.000 2.093 72 L HA -0.200 4.141 4.340 0.001 0.000 0.208 72 L C 2.577 179.439 176.870 -0.014 0.000 1.085 72 L CA 1.133 56.007 54.840 0.056 0.000 0.755 72 L CB -0.493 41.598 42.059 0.052 0.000 0.904 72 L HN 0.234 nan 8.230 nan 0.000 0.435 73 E N 0.868 121.065 120.200 -0.005 0.000 2.077 73 E HA -0.239 4.112 4.350 0.001 0.000 0.193 73 E C 2.168 178.755 176.600 -0.022 0.000 0.989 73 E CA 1.419 57.809 56.400 -0.017 0.000 0.800 73 E CB -0.287 29.405 29.700 -0.013 0.000 0.746 73 E HN 0.371 nan 8.360 nan 0.000 0.452 74 L N -0.469 120.749 121.223 -0.010 0.000 2.072 74 L HA -0.056 4.285 4.340 0.001 0.000 0.205 74 L C 2.305 179.166 176.870 -0.015 0.000 1.079 74 L CA 1.170 56.004 54.840 -0.009 0.000 0.752 74 L CB -0.455 41.607 42.059 0.006 0.000 0.906 74 L HN 0.309 nan 8.230 nan 0.000 0.436 75 A N 0.014 122.820 122.820 -0.024 0.000 1.851 75 A HA -0.207 4.113 4.320 0.001 0.000 0.216 75 A C 2.287 179.788 177.584 -0.139 0.000 1.195 75 A CA 1.779 53.749 52.037 -0.111 0.000 0.622 75 A CB -1.592 17.199 19.000 -0.349 0.000 0.831 75 A HN 0.494 nan 8.150 nan 0.000 0.444 76 G N -0.890 107.829 108.800 -0.136 0.000 2.532 76 G HA2 -0.265 3.696 3.960 0.001 0.000 0.222 76 G HA3 -0.265 3.696 3.960 0.001 0.000 0.222 76 G C 1.714 176.578 174.900 -0.061 0.000 1.102 76 G CA 1.147 46.184 45.100 -0.105 0.000 0.742 76 G HN 0.613 nan 8.290 nan 0.000 0.577 77 R N 0.081 120.556 120.500 -0.041 0.000 2.127 77 R HA 0.098 4.439 4.340 0.001 0.000 0.217 77 R C 2.912 179.205 176.300 -0.011 0.000 1.074 77 R CA 0.860 56.950 56.100 -0.016 0.000 0.991 77 R CB -0.172 30.128 30.300 0.000 0.000 0.895 77 R HN 0.255 nan 8.270 nan 0.000 0.450 78 S N 0.423 116.112 115.700 -0.019 0.000 2.402 78 S HA -0.155 4.316 4.470 0.001 0.000 0.233 78 S C 1.900 176.494 174.600 -0.010 0.000 1.030 78 S CA 1.315 59.511 58.200 -0.008 0.000 1.003 78 S CB -0.509 62.686 63.200 -0.008 0.000 0.813 78 S HN 0.625 nan 8.310 nan 0.000 0.477 79 G N 2.792 111.578 108.800 -0.025 0.000 2.701 79 G HA2 -0.312 3.649 3.960 0.001 0.000 0.215 79 G HA3 -0.312 3.649 3.960 0.001 0.000 0.215 79 G C 0.994 175.889 174.900 -0.009 0.000 1.297 79 G CA 1.474 46.562 45.100 -0.020 0.000 0.807 79 G HN 0.677 nan 8.290 nan 0.000 0.608 80 D N -0.182 120.214 120.400 -0.008 0.000 2.264 80 D HA -0.077 4.564 4.640 0.001 0.000 0.208 80 D C 2.196 178.499 176.300 0.005 0.000 0.966 80 D CA 0.806 54.805 54.000 -0.002 0.000 0.864 80 D CB -0.371 40.428 40.800 -0.003 0.000 0.933 80 D HN 0.429 nan 8.370 nan 0.000 0.499 81 R N 0.328 120.834 120.500 0.010 0.000 2.092 81 R HA -0.010 4.331 4.340 0.001 0.000 0.231 81 R C 1.634 177.944 176.300 0.016 0.000 1.119 81 R CA 1.254 57.365 56.100 0.020 0.000 0.970 81 R CB 0.027 30.346 30.300 0.033 0.000 0.864 81 R HN 0.118 nan 8.270 nan 0.000 0.440 82 S N -0.014 115.692 115.700 0.011 0.000 2.395 82 S HA -0.008 4.463 4.470 0.001 0.000 0.225 82 S C 1.627 176.231 174.600 0.006 0.000 1.027 82 S CA 0.481 58.687 58.200 0.010 0.000 0.965 82 S CB -0.061 63.144 63.200 0.008 0.000 0.812 82 S HN 0.302 nan 8.310 nan 0.000 0.482 83 R N 0.713 121.215 120.500 0.003 0.000 2.346 83 R HA 0.145 4.486 4.340 0.001 0.000 0.199 83 R C 1.385 177.685 176.300 0.000 0.000 1.015 83 R CA 0.591 56.691 56.100 0.001 0.000 1.058 83 R CB -0.071 30.228 30.300 -0.002 0.000 0.921 83 R HN 0.398 nan 8.270 nan 0.000 0.475 84 A N -0.994 121.827 122.820 0.002 0.000 2.026 84 A HA 0.271 4.592 4.320 0.001 0.000 0.198 84 A C 1.921 179.506 177.584 0.002 0.000 1.390 84 A CA 0.433 52.470 52.037 0.001 0.000 0.915 84 A CB -0.079 18.922 19.000 0.002 0.000 0.974 84 A HN 0.293 nan 8.150 nan 0.000 0.477 85 A N 0.432 123.256 122.820 0.006 0.000 1.972 85 A HA 0.186 4.507 4.320 0.001 0.000 0.219 85 A C 2.347 179.933 177.584 0.004 0.000 1.169 85 A CA 2.023 54.063 52.037 0.006 0.000 0.635 85 A CB -0.791 18.216 19.000 0.011 0.000 0.810 85 A HN 1.040 nan 8.150 nan 0.000 0.446 86 A N -0.035 122.787 122.820 0.003 0.000 1.877 86 A HA -0.144 4.177 4.320 0.001 0.000 0.216 86 A C 2.156 179.739 177.584 -0.001 0.000 1.186 86 A CA 1.379 53.417 52.037 0.002 0.000 0.620 86 A CB -0.444 18.557 19.000 0.002 0.000 0.822 86 A HN 0.519 nan 8.150 nan 0.000 0.443 87 R N -1.314 119.184 120.500 -0.002 0.000 2.328 87 R HA 0.054 4.395 4.340 0.001 0.000 0.207 87 R C 1.556 177.852 176.300 -0.006 0.000 1.056 87 R CA 0.608 56.705 56.100 -0.005 0.000 1.016 87 R CB -0.277 30.018 30.300 -0.007 0.000 0.872 87 R HN 0.761 nan 8.270 nan 0.000 0.471 88 G N 0.880 109.677 108.800 -0.005 0.000 2.284 88 G HA2 -0.273 3.688 3.960 0.001 0.000 0.247 88 G HA3 -0.273 3.688 3.960 0.001 0.000 0.247 88 G C -0.108 174.787 174.900 -0.008 0.000 1.012 88 G CA 0.262 45.359 45.100 -0.006 0.000 0.618 88 G HN 0.332 nan 8.290 nan 0.000 0.521 89 D N 0.021 120.414 120.400 -0.011 0.000 2.449 89 D HA 0.295 4.935 4.640 0.001 0.000 0.236 89 D C 1.522 177.816 176.300 -0.011 0.000 1.149 89 D CA 0.179 54.170 54.000 -0.015 0.000 0.878 89 D CB 1.424 42.215 40.800 -0.016 0.000 1.198 89 D HN 0.020 nan 8.370 nan 0.000 0.446 90 V N 1.345 121.250 119.914 -0.016 0.000 2.809 90 V HA 0.039 4.160 4.120 0.001 0.000 0.256 90 V C 1.337 177.429 176.094 -0.004 0.000 1.080 90 V CA 1.763 64.059 62.300 -0.006 0.000 1.102 90 V CB -0.931 30.887 31.823 -0.007 0.000 0.705 90 V HN 0.954 nan 8.190 nan 0.000 0.475 91 G N 0.106 108.901 108.800 -0.008 0.000 2.693 91 G HA2 -0.281 3.680 3.960 0.001 0.000 0.226 91 G HA3 -0.281 3.680 3.960 0.001 0.000 0.226 91 G C -0.251 174.647 174.900 -0.004 0.000 1.354 91 G CA 0.128 45.226 45.100 -0.003 0.000 0.873 91 G HN 0.459 nan 8.290 nan 0.000 0.562 92 E N -0.420 119.781 120.200 0.002 0.000 2.174 92 E HA 0.504 4.855 4.350 0.001 0.000 0.282 92 E C 0.216 176.798 176.600 -0.030 0.000 0.992 92 E CA -0.721 55.682 56.400 0.006 0.000 0.803 92 E CB 0.811 30.527 29.700 0.027 0.000 1.090 92 E HN 0.503 nan 8.360 nan 0.000 0.396 93 L N 4.215 125.399 121.223 -0.066 0.000 2.278 93 L HA 0.217 4.558 4.340 0.001 0.000 0.287 93 L C -0.402 176.463 176.870 -0.009 0.000 1.072 93 L CA 0.009 54.742 54.840 -0.179 0.000 0.819 93 L CB 1.141 43.050 42.059 -0.250 0.000 1.176 93 L HN 0.482 nan 8.230 nan 0.000 0.435 94 S N 5.097 120.933 115.700 0.226 0.000 2.422 94 S HA 0.573 5.044 4.470 0.001 0.000 0.308 94 S C -0.720 173.938 174.600 0.098 0.000 1.097 94 S CA -0.598 57.696 58.200 0.156 0.000 1.099 94 S CB 1.071 64.359 63.200 0.147 0.000 0.976 94 S HN 0.386 nan 8.310 nan 0.000 0.471 95 V N 3.956 123.908 119.914 0.062 0.000 2.604 95 V HA 0.846 4.967 4.120 0.001 0.000 0.305 95 V C 0.473 176.658 176.094 0.152 0.000 1.043 95 V CA -0.731 61.626 62.300 0.095 0.000 0.888 95 V CB 1.349 33.213 31.823 0.068 0.000 0.995 95 V HN 1.090 nan 8.190 nan 0.000 0.429 96 A N 3.970 126.903 122.820 0.188 0.000 2.281 96 A HA 1.011 5.332 4.320 0.001 0.000 0.329 96 A C -1.069 176.730 177.584 0.358 0.000 1.122 96 A CA -0.504 51.651 52.037 0.196 0.000 0.850 96 A CB 1.385 20.439 19.000 0.090 0.000 1.207 96 A HN 1.433 nan 8.150 nan 0.000 0.495 97 Y N -1.719 118.674 120.300 0.156 0.000 2.552 97 Y HA 0.746 5.296 4.550 0.001 0.000 0.337 97 Y C -1.728 174.258 175.900 0.143 0.000 1.094 97 Y CA -1.743 56.481 58.100 0.206 0.000 1.028 97 Y CB 1.106 39.659 38.460 0.154 0.000 1.321 97 Y HN 0.738 nan 8.280 nan 0.000 0.456 98 F N 2.656 122.653 119.950 0.078 0.000 2.578 98 F HA 0.786 5.314 4.527 0.001 0.000 0.311 98 F C 0.355 176.285 175.800 0.216 0.000 1.094 98 F CA 0.333 58.303 58.000 -0.050 0.000 0.923 98 F CB 1.984 40.930 39.000 -0.090 0.000 1.230 98 F HN 1.257 nan 8.300 nan 0.000 0.450 99 G N 2.818 111.377 108.800 -0.401 0.000 2.642 99 G HA2 -0.224 3.736 3.960 0.001 0.000 0.231 99 G HA3 -0.224 3.736 3.960 0.001 0.000 0.231 99 G C 0.530 175.512 174.900 0.137 0.000 1.338 99 G CA 0.043 45.061 45.100 -0.137 0.000 0.883 99 G HN 1.509 nan 8.290 nan 0.000 0.570 100 T N -1.699 112.937 114.554 0.136 0.000 3.113 100 T HA 0.249 4.599 4.350 0.001 0.000 0.256 100 T C -0.073 174.748 174.700 0.202 0.000 1.131 100 T CA 1.318 63.568 62.100 0.250 0.000 1.074 100 T CB -0.325 68.613 68.868 0.115 0.000 0.944 100 T HN 0.399 nan 8.240 nan 0.000 0.516 101 P HA -0.080 nan 4.420 nan 0.000 0.218 101 P C 1.437 178.726 177.300 -0.018 0.000 1.146 101 P CA 0.485 63.628 63.100 0.073 0.000 0.820 101 P CB -0.202 31.572 31.700 0.124 0.000 0.778 102 I N -1.956 118.555 120.570 -0.098 0.000 2.423 102 I HA -0.238 3.933 4.170 0.001 0.000 0.254 102 I C 1.745 177.682 176.117 -0.300 0.000 1.151 102 I CA 1.383 62.451 61.300 -0.387 0.000 1.421 102 I CB -0.821 36.687 38.000 -0.821 0.000 1.079 102 I HN -0.051 nan 8.210 nan 0.000 0.431 103 Y N -0.258 119.984 120.300 -0.096 0.000 2.421 103 Y HA -0.155 4.396 4.550 0.001 0.000 0.292 103 Y C 2.637 178.495 175.900 -0.070 0.000 1.136 103 Y CA 1.532 59.607 58.100 -0.042 0.000 1.255 103 Y CB -0.067 38.415 38.460 0.036 0.000 0.991 103 Y HN 0.208 nan 8.280 nan 0.000 0.552 104 R N -2.095 118.431 120.500 0.043 0.000 2.535 104 R HA -0.045 4.296 4.340 0.001 0.000 0.050 104 R C 1.911 178.193 176.300 -0.029 0.000 0.816 104 R CA 0.885 56.979 56.100 -0.010 0.000 2.949 104 R CB -0.734 29.563 30.300 -0.005 0.000 1.256 104 R HN 0.060 nan 8.270 nan 0.000 0.520 105 S N 1.213 116.905 115.700 -0.014 0.000 2.368 105 S HA -0.124 4.347 4.470 0.001 0.000 0.224 105 S C 1.776 176.346 174.600 -0.050 0.000 1.029 105 S CA 1.309 59.503 58.200 -0.011 0.000 0.988 105 S CB -0.384 62.827 63.200 0.019 0.000 0.838 105 S HN 0.281 nan 8.310 nan 0.000 0.462 106 L N 3.278 124.432 121.223 -0.115 0.000 1.988 106 L HA 0.161 4.502 4.340 0.001 0.000 0.207 106 L C -1.059 175.693 176.870 -0.197 0.000 1.071 106 L CA 1.738 56.419 54.840 -0.266 0.000 0.744 106 L CB -1.679 40.153 42.059 -0.378 0.000 0.893 106 L HN 0.101 nan 8.230 nan 0.000 0.433 107 P HA -0.238 nan 4.420 nan 0.000 0.217 107 P C 2.206 179.474 177.300 -0.053 0.000 1.158 107 P CA 1.866 64.902 63.100 -0.107 0.000 0.887 107 P CB -0.133 31.504 31.700 -0.106 0.000 0.792 108 L N -1.849 119.352 121.223 -0.036 0.000 2.046 108 L HA -0.185 4.156 4.340 0.001 0.000 0.208 108 L C 2.552 179.449 176.870 0.045 0.000 1.077 108 L CA 1.269 56.110 54.840 0.001 0.000 0.747 108 L CB -0.824 41.237 42.059 0.003 0.000 0.896 108 L HN 0.008 nan 8.230 nan 0.000 0.432 109 L N -0.461 120.791 121.223 0.049 0.000 2.017 109 L HA -0.243 4.098 4.340 0.001 0.000 0.208 109 L C 2.500 179.493 176.870 0.206 0.000 1.073 109 L CA 1.238 56.166 54.840 0.145 0.000 0.745 109 L CB -0.114 42.012 42.059 0.111 0.000 0.894 109 L HN 0.230 nan 8.230 nan 0.000 0.432 110 L N -0.799 120.489 121.223 0.108 0.000 2.083 110 L HA -0.242 4.099 4.340 0.001 0.000 0.209 110 L C 2.720 179.669 176.870 0.132 0.000 1.083 110 L CA 1.078 56.006 54.840 0.147 0.000 0.752 110 L CB -0.570 41.504 42.059 0.026 0.000 0.899 110 L HN 0.273 nan 8.230 nan 0.000 0.433 111 R N 0.926 121.466 120.500 0.066 0.000 2.073 111 R HA -0.143 4.198 4.340 0.001 0.000 0.234 111 R C 2.244 178.569 176.300 0.041 0.000 1.134 111 R CA 1.766 57.886 56.100 0.033 0.000 0.952 111 R CB -0.609 29.698 30.300 0.012 0.000 0.850 111 R HN 0.286 nan 8.270 nan 0.000 0.433 112 A N -0.270 122.605 122.820 0.093 0.000 1.933 112 A HA -0.118 4.203 4.320 0.001 0.000 0.218 112 A C 2.124 179.722 177.584 0.023 0.000 1.175 112 A CA 1.379 53.490 52.037 0.123 0.000 0.628 112 A CB -0.859 18.299 19.000 0.263 0.000 0.814 112 A HN 0.509 nan 8.150 nan 0.000 0.444 113 F N 0.697 120.485 119.950 -0.270 0.000 2.075 113 F HA -0.107 4.421 4.527 0.001 0.000 0.297 113 F C 1.863 177.552 175.800 -0.184 0.000 1.113 113 F CA 1.700 59.405 58.000 -0.492 0.000 1.218 113 F CB -0.440 38.384 39.000 -0.293 0.000 0.984 113 F HN 0.128 nan 8.300 nan 0.000 0.472 114 L N -0.770 120.318 121.223 -0.225 0.000 2.131 114 L HA -0.204 4.137 4.340 0.001 0.000 0.210 114 L C 2.351 179.074 176.870 -0.245 0.000 1.092 114 L CA 1.651 56.319 54.840 -0.288 0.000 0.759 114 L CB -1.072 40.930 42.059 -0.096 0.000 0.903 114 L HN 0.164 nan 8.230 nan 0.000 0.435 115 T N -1.320 113.137 114.554 -0.161 0.000 3.023 115 T HA -0.063 4.288 4.350 0.001 0.000 0.266 115 T C 1.801 176.431 174.700 -0.117 0.000 1.093 115 T CA 1.304 63.341 62.100 -0.106 0.000 1.129 115 T CB 0.017 68.856 68.868 -0.049 0.000 0.899 115 T HN 0.497 nan 8.240 nan 0.000 0.491 116 S N -0.399 115.205 115.700 -0.161 0.000 2.539 116 S HA 0.166 4.637 4.470 0.001 0.000 0.221 116 S C 0.534 175.021 174.600 -0.188 0.000 0.987 116 S CA -0.417 57.708 58.200 -0.125 0.000 0.929 116 S CB 0.400 63.566 63.200 -0.056 0.000 0.832 116 S HN 0.209 nan 8.310 nan 0.000 0.492 117 T N 3.320 117.688 114.554 -0.310 0.000 3.631 117 T HA 0.352 4.703 4.350 0.001 0.000 0.256 117 T C -2.689 171.825 174.700 -0.311 0.000 1.187 117 T CA -0.762 61.115 62.100 -0.371 0.000 1.667 117 T CB 1.415 69.819 68.868 -0.774 0.000 0.804 117 T HN 0.070 nan 8.240 nan 0.000 0.639 118 P HA -0.010 nan 4.420 nan 0.000 0.229 118 P C 1.617 178.849 177.300 -0.113 0.000 1.160 118 P CA 0.741 63.756 63.100 -0.142 0.000 0.777 118 P CB -0.247 31.394 31.700 -0.098 0.000 0.814 119 T N -3.728 110.763 114.554 -0.105 0.000 3.148 119 T HA 0.357 4.708 4.350 0.001 0.000 0.253 119 T C 0.944 175.599 174.700 -0.075 0.000 1.134 119 T CA -0.177 61.878 62.100 -0.074 0.000 1.051 119 T CB -0.571 68.264 68.868 -0.055 0.000 0.959 119 T HN 0.038 nan 8.240 nan 0.000 0.525 120 A N 2.199 124.949 122.820 -0.118 0.000 2.388 120 A HA 0.593 4.914 4.320 0.001 0.000 0.257 120 A C 0.774 178.322 177.584 -0.059 0.000 1.095 120 A CA -0.423 51.560 52.037 -0.090 0.000 0.791 120 A CB 0.261 19.154 19.000 -0.179 0.000 1.029 120 A HN 0.594 nan 8.150 nan 0.000 0.489 121 T N -1.429 113.118 114.554 -0.012 0.000 2.910 121 T HA 0.710 5.061 4.350 0.001 0.000 0.287 121 T C -0.565 174.151 174.700 0.026 0.000 1.050 121 T CA -0.743 61.356 62.100 -0.002 0.000 1.011 121 T CB 1.401 70.266 68.868 -0.006 0.000 1.195 121 T HN 1.266 nan 8.240 nan 0.000 0.540 122 V N 1.026 120.950 119.914 0.018 0.000 2.925 122 V HA 0.796 4.917 4.120 0.001 0.000 0.311 122 V C -0.622 175.477 176.094 0.008 0.000 1.104 122 V CA -0.280 62.027 62.300 0.012 0.000 0.954 122 V CB 2.310 34.141 31.823 0.013 0.000 1.022 122 V HN 1.449 nan 8.190 nan 0.000 0.427 123 S N 6.396 122.104 115.700 0.014 0.000 2.607 123 S HA 0.849 5.320 4.470 0.001 0.000 0.303 123 S C -1.215 173.409 174.600 0.040 0.000 1.086 123 S CA -0.734 57.481 58.200 0.026 0.000 0.995 123 S CB 1.866 65.087 63.200 0.035 0.000 1.084 123 S HN 0.783 nan 8.310 nan 0.000 0.507 124 L N 1.706 122.966 121.223 0.062 0.000 2.438 124 L HA 0.573 4.913 4.340 0.001 0.000 0.270 124 L C -1.146 175.832 176.870 0.180 0.000 0.972 124 L CA -0.277 54.633 54.840 0.117 0.000 0.831 124 L CB 2.511 44.616 42.059 0.077 0.000 1.273 124 L HN 0.920 nan 8.230 nan 0.000 0.405 125 T N 0.392 115.076 114.554 0.216 0.000 2.879 125 T HA 0.240 4.591 4.350 0.001 0.000 0.290 125 T C -0.679 174.071 174.700 0.083 0.000 0.993 125 T CA -0.568 61.633 62.100 0.168 0.000 0.975 125 T CB 1.149 70.067 68.868 0.083 0.000 0.981 125 T HN 0.477 nan 8.240 nan 0.000 0.439 126 H N 3.397 122.372 119.070 -0.159 0.000 3.034 126 H HA 0.389 4.946 4.556 0.002 0.000 0.324 126 H C -0.399 174.799 175.328 -0.216 0.000 1.015 126 H CA 0.628 56.325 56.048 -0.585 0.000 1.429 126 H CB 0.242 29.720 29.762 -0.472 0.000 1.429 126 H HN 0.453 nan 8.280 nan 0.000 0.585 127 M N 3.995 123.217 119.600 -0.631 0.000 2.325 127 M HA 0.137 4.618 4.480 0.001 0.000 0.285 127 M C -0.252 175.872 176.300 -0.294 0.000 1.119 127 M CA -0.897 54.235 55.300 -0.281 0.000 0.959 127 M CB 2.228 34.755 32.600 -0.122 0.000 1.737 127 M HN 0.769 nan 8.290 nan 0.000 0.486 128 T N -0.704 113.749 114.554 -0.168 0.000 2.856 128 T HA 0.119 4.470 4.350 0.001 0.000 0.329 128 T C 0.880 175.403 174.700 -0.296 0.000 1.094 128 T CA 0.039 61.947 62.100 -0.321 0.000 1.112 128 T CB 0.881 69.633 68.868 -0.192 0.000 1.009 128 T HN 0.775 nan 8.240 nan 0.000 0.550 129 K N 1.027 121.171 120.400 -0.425 0.000 2.057 129 K HA -0.125 4.195 4.320 0.001 0.000 0.207 129 K C 1.910 178.482 176.600 -0.048 0.000 1.049 129 K CA 1.764 57.990 56.287 -0.102 0.000 0.931 129 K CB -0.254 32.193 32.500 -0.088 0.000 0.714 129 K HN 0.600 nan 8.250 nan 0.000 0.440 130 D N 1.053 121.398 120.400 -0.092 0.000 2.084 130 D HA -0.129 4.512 4.640 0.001 0.000 0.194 130 D C 1.698 177.957 176.300 -0.068 0.000 0.990 130 D CA 1.138 55.103 54.000 -0.059 0.000 0.826 130 D CB -0.075 40.699 40.800 -0.044 0.000 0.971 130 D HN 0.216 nan 8.370 nan 0.000 0.453 131 E N 0.134 120.292 120.200 -0.069 0.000 2.209 131 E HA -0.216 4.135 4.350 0.001 0.000 0.196 131 E C 2.083 178.643 176.600 -0.067 0.000 0.993 131 E CA 0.722 57.087 56.400 -0.058 0.000 0.819 131 E CB -0.010 29.662 29.700 -0.047 0.000 0.745 131 E HN 0.436 nan 8.360 nan 0.000 0.477 132 Q N -0.006 119.752 119.800 -0.071 0.000 2.083 132 Q HA -0.114 4.227 4.340 0.001 0.000 0.198 132 Q C 2.394 178.320 176.000 -0.124 0.000 0.969 132 Q CA 1.119 56.879 55.803 -0.072 0.000 0.838 132 Q CB 0.131 28.851 28.738 -0.030 0.000 0.900 132 Q HN 0.174 nan 8.270 nan 0.000 0.436 133 V N 1.226 121.042 119.914 -0.164 0.000 2.295 133 V HA -0.267 3.854 4.120 0.001 0.000 0.246 133 V C 1.938 177.909 176.094 -0.204 0.000 1.049 133 V CA 1.893 64.038 62.300 -0.259 0.000 1.024 133 V CB -0.562 31.031 31.823 -0.382 0.000 0.648 133 V HN 0.358 nan 8.190 nan 0.000 0.447 134 E N 0.226 120.344 120.200 -0.138 0.000 2.108 134 E HA -0.266 4.085 4.350 0.001 0.000 0.203 134 E C 2.237 178.790 176.600 -0.078 0.000 1.022 134 E CA 1.672 58.020 56.400 -0.086 0.000 0.823 134 E CB -0.538 29.130 29.700 -0.053 0.000 0.744 134 E HN 0.652 nan 8.360 nan 0.000 0.456 135 G N 0.133 108.886 108.800 -0.079 0.000 2.464 135 G HA2 -0.150 3.811 3.960 0.001 0.000 0.217 135 G HA3 -0.150 3.811 3.960 0.001 0.000 0.217 135 G C 1.494 176.344 174.900 -0.084 0.000 1.138 135 G CA 0.135 45.193 45.100 -0.070 0.000 0.793 135 G HN 0.072 nan 8.290 nan 0.000 0.539 136 L N -0.125 121.038 121.223 -0.100 0.000 1.994 136 L HA -0.007 4.334 4.340 0.001 0.000 0.208 136 L C 2.887 179.709 176.870 -0.080 0.000 1.071 136 L CA 0.809 55.592 54.840 -0.095 0.000 0.745 136 L CB -0.423 41.566 42.059 -0.117 0.000 0.892 136 L HN 0.173 nan 8.230 nan 0.000 0.431 137 L N -0.367 120.805 121.223 -0.085 0.000 2.079 137 L HA -0.193 4.148 4.340 0.001 0.000 0.210 137 L C 2.597 179.444 176.870 -0.038 0.000 1.081 137 L CA 1.161 55.969 54.840 -0.053 0.000 0.752 137 L CB -0.654 41.374 42.059 -0.052 0.000 0.896 137 L HN 0.251 nan 8.230 nan 0.000 0.433 138 A N -0.596 122.197 122.820 -0.046 0.000 2.206 138 A HA 0.225 4.546 4.320 0.001 0.000 0.211 138 A C 1.912 179.465 177.584 -0.051 0.000 1.158 138 A CA 0.800 52.816 52.037 -0.036 0.000 0.761 138 A CB -0.546 18.434 19.000 -0.034 0.000 0.801 138 A HN 0.536 nan 8.150 nan 0.000 0.473 139 G N -1.003 107.750 108.800 -0.078 0.000 2.189 139 G HA2 -0.393 3.568 3.960 0.001 0.000 0.267 139 G HA3 -0.393 3.568 3.960 0.001 0.000 0.267 139 G C 1.167 175.967 174.900 -0.167 0.000 0.975 139 G CA 1.591 46.616 45.100 -0.125 0.000 0.644 139 G HN 1.218 nan 8.290 nan 0.000 0.537 140 T N -1.269 113.216 114.554 -0.115 0.000 2.881 140 T HA 0.265 4.616 4.350 0.001 0.000 0.270 140 T C 1.233 175.856 174.700 -0.128 0.000 1.068 140 T CA 1.459 63.498 62.100 -0.102 0.000 1.131 140 T CB -0.180 68.653 68.868 -0.058 0.000 0.871 140 T HN 1.597 nan 8.240 nan 0.000 0.479 141 I N -2.639 117.841 120.570 -0.150 0.000 2.769 141 I HA 0.611 4.782 4.170 0.001 0.000 0.298 141 I C 0.346 176.360 176.117 -0.171 0.000 1.128 141 I CA -1.367 59.861 61.300 -0.121 0.000 1.031 141 I CB 1.709 39.688 38.000 -0.034 0.000 1.235 141 I HN -0.225 nan 8.210 nan 0.000 0.423 142 H N 2.894 121.945 119.070 -0.032 0.000 2.497 142 H HA 0.482 5.039 4.556 0.001 0.000 0.282 142 H C -0.069 175.252 175.328 -0.013 0.000 1.003 142 H CA 1.014 57.040 56.048 -0.037 0.000 1.307 142 H CB 0.992 30.703 29.762 -0.086 0.000 1.437 142 H HN 0.395 nan 8.280 nan 0.000 0.544 143 V N 0.046 120.016 119.914 0.094 0.000 2.966 143 V HA 0.552 4.673 4.120 0.001 0.000 0.288 143 V C -0.854 175.284 176.094 0.073 0.000 1.380 143 V CA -0.482 61.867 62.300 0.083 0.000 0.966 143 V CB 1.770 33.659 31.823 0.109 0.000 1.115 143 V HN 0.321 nan 8.190 nan 0.000 0.436 144 G N 4.018 112.800 108.800 -0.029 0.000 2.454 144 G HA2 0.796 4.757 3.960 0.001 0.000 0.329 144 G HA3 0.796 4.757 3.960 0.001 0.000 0.329 144 G C -1.713 173.178 174.900 -0.016 0.000 1.177 144 G CA -0.572 44.562 45.100 0.057 0.000 0.951 144 G HN 0.533 nan 8.290 nan 0.000 0.485 145 F N -0.154 119.999 119.950 0.337 0.000 2.551 145 F HA 0.772 5.300 4.527 0.001 0.000 0.316 145 F C 0.562 176.635 175.800 0.456 0.000 1.089 145 F CA -0.307 57.936 58.000 0.405 0.000 0.915 145 F CB 2.827 42.001 39.000 0.290 0.000 1.186 145 F HN 0.647 nan 8.300 nan 0.000 0.456 146 S N 1.028 117.015 115.700 0.480 0.000 2.979 146 S HA 0.477 4.948 4.470 0.001 0.000 0.302 146 S C 0.324 174.900 174.600 -0.041 0.000 1.250 146 S CA -0.614 57.664 58.200 0.132 0.000 1.148 146 S CB 1.039 64.137 63.200 -0.170 0.000 1.409 146 S HN 0.637 nan 8.310 nan 0.000 0.517 147 R N -0.758 119.615 120.500 -0.212 0.000 2.098 147 R HA 0.340 4.681 4.340 0.001 0.000 0.203 147 R C -0.502 175.438 176.300 -0.600 0.000 1.166 147 R CA 0.608 56.500 56.100 -0.347 0.000 1.090 147 R CB 0.040 30.173 30.300 -0.279 0.000 0.992 147 R HN 0.410 nan 8.270 nan 0.000 0.477 148 F N 1.074 120.896 119.950 -0.212 0.000 2.375 148 F HA 0.370 4.898 4.527 0.001 0.000 0.361 148 F C -0.578 175.061 175.800 -0.269 0.000 1.117 148 F CA -0.859 57.055 58.000 -0.142 0.000 1.037 148 F CB 0.995 39.975 39.000 -0.033 0.000 1.192 148 F HN -0.176 nan 8.300 nan 0.000 0.452 149 F N 3.955 124.000 119.950 0.158 0.000 2.420 149 F HA 0.550 5.078 4.527 0.001 0.000 0.342 149 F C -1.819 174.027 175.800 0.076 0.000 1.113 149 F CA -2.795 55.252 58.000 0.077 0.000 1.059 149 F CB 0.776 39.778 39.000 0.004 0.000 1.128 149 F HN 0.265 nan 8.300 nan 0.000 0.475 150 P HA 0.204 nan 4.420 nan 0.000 0.271 150 P C -0.556 176.835 177.300 0.152 0.000 1.218 150 P CA -0.377 62.819 63.100 0.161 0.000 0.780 150 P CB 0.622 32.395 31.700 0.121 0.000 0.901 151 R N 1.446 122.006 120.500 0.101 0.000 2.490 151 R HA 0.385 4.726 4.340 0.001 0.000 0.278 151 R C 0.329 176.684 176.300 0.093 0.000 1.069 151 R CA -0.236 55.908 56.100 0.074 0.000 1.080 151 R CB 0.472 30.795 30.300 0.038 0.000 1.030 151 R HN 0.640 nan 8.270 nan 0.000 0.491 152 H N 3.124 122.174 119.070 -0.034 0.000 2.856 152 H HA 0.179 4.735 4.556 0.001 0.000 0.355 152 H C -2.127 173.172 175.328 -0.048 0.000 1.079 152 H CA -2.094 53.931 56.048 -0.038 0.000 1.240 152 H CB 2.385 32.118 29.762 -0.049 0.000 1.701 152 H HN 0.294 nan 8.280 nan 0.000 0.527 153 P HA -0.114 nan 4.420 nan 0.000 0.216 153 P C 0.891 178.207 177.300 0.027 0.000 1.167 153 P CA 2.031 65.098 63.100 -0.055 0.000 0.914 153 P CB -0.000 31.627 31.700 -0.122 0.000 0.793 154 G N -1.225 107.632 108.800 0.094 0.000 3.949 154 G HA2 0.366 4.327 3.960 0.001 0.000 0.295 154 G HA3 0.366 4.327 3.960 0.001 0.000 0.295 154 G C -0.111 174.807 174.900 0.031 0.000 1.286 154 G CA -0.031 45.103 45.100 0.056 0.000 1.171 154 G HN 0.079 nan 8.290 nan 0.000 0.586 155 I N -0.066 120.505 120.570 0.001 0.000 2.608 155 I HA 0.451 4.622 4.170 0.001 0.000 0.295 155 I C -0.543 175.456 176.117 -0.197 0.000 1.049 155 I CA -1.119 60.114 61.300 -0.112 0.000 1.063 155 I CB 2.226 40.153 38.000 -0.121 0.000 1.248 155 I HN 0.124 nan 8.210 nan 0.000 0.424 156 E N 5.047 125.007 120.200 -0.400 0.000 2.221 156 E HA 0.685 5.036 4.350 0.001 0.000 0.268 156 E C -1.384 174.831 176.600 -0.640 0.000 0.933 156 E CA -0.635 55.462 56.400 -0.506 0.000 0.809 156 E CB 2.190 31.518 29.700 -0.620 0.000 1.190 156 E HN 0.436 nan 8.360 nan 0.000 0.406 157 I N 3.374 123.705 120.570 -0.398 0.000 2.447 157 I HA 0.320 4.491 4.170 0.001 0.000 0.287 157 I C -0.994 175.018 176.117 -0.175 0.000 1.023 157 I CA -1.042 60.096 61.300 -0.271 0.000 1.083 157 I CB 1.785 39.727 38.000 -0.097 0.000 1.245 157 I HN 0.226 nan 8.210 nan 0.000 0.434 158 V N 5.215 125.049 119.914 -0.134 0.000 2.448 158 V HA 0.307 4.428 4.120 0.001 0.000 0.295 158 V C -0.201 175.900 176.094 0.012 0.000 1.025 158 V CA -0.725 61.561 62.300 -0.023 0.000 0.859 158 V CB 1.764 33.620 31.823 0.056 0.000 0.988 158 V HN 0.689 nan 8.190 nan 0.000 0.431 159 N N 4.149 122.860 118.700 0.019 0.000 2.426 159 N HA 0.466 5.207 4.740 0.001 0.000 0.257 159 N C 0.731 176.259 175.510 0.030 0.000 1.002 159 N CA -0.465 52.599 53.050 0.024 0.000 0.942 159 N CB 1.649 40.144 38.487 0.014 0.000 1.112 159 N HN 0.603 nan 8.380 nan 0.000 0.499 160 I N 0.641 121.241 120.570 0.050 0.000 2.512 160 I HA 0.239 4.410 4.170 0.001 0.000 0.247 160 I C 0.929 177.067 176.117 0.036 0.000 1.094 160 I CA 0.327 61.658 61.300 0.053 0.000 1.427 160 I CB 0.037 38.102 38.000 0.109 0.000 1.149 160 I HN 0.447 nan 8.210 nan 0.000 0.438 161 A N -0.227 122.619 122.820 0.042 0.000 2.568 161 A HA 0.698 5.019 4.320 0.001 0.000 0.291 161 A C -1.545 176.055 177.584 0.027 0.000 1.159 161 A CA -0.556 51.501 52.037 0.032 0.000 0.679 161 A CB 1.627 20.650 19.000 0.038 0.000 1.285 161 A HN 0.045 nan 8.150 nan 0.000 0.428 162 Q N 0.542 120.357 119.800 0.025 0.000 2.377 162 Q HA 0.554 4.895 4.340 0.001 0.000 0.271 162 Q C -1.277 174.744 176.000 0.036 0.000 1.077 162 Q CA -0.346 55.472 55.803 0.025 0.000 0.820 162 Q CB 2.154 30.906 28.738 0.023 0.000 1.347 162 Q HN 0.760 nan 8.270 nan 0.000 0.444 163 E N 0.974 121.201 120.200 0.045 0.000 2.222 163 E HA 0.297 4.648 4.350 0.001 0.000 0.267 163 E C -0.988 175.661 176.600 0.082 0.000 0.884 163 E CA -0.753 55.686 56.400 0.065 0.000 0.764 163 E CB 1.615 31.352 29.700 0.063 0.000 1.169 163 E HN 0.367 nan 8.360 nan 0.000 0.413 164 D N 1.459 121.915 120.400 0.093 0.000 2.362 164 D HA 0.179 4.820 4.640 0.001 0.000 0.238 164 D C -0.196 176.180 176.300 0.127 0.000 1.212 164 D CA 0.339 54.374 54.000 0.058 0.000 0.902 164 D CB 0.644 41.440 40.800 -0.007 0.000 1.180 164 D HN 0.209 nan 8.370 nan 0.000 0.445 165 L N 0.579 121.833 121.223 0.051 0.000 2.333 165 L HA 0.471 4.811 4.340 0.001 0.000 0.269 165 L C -0.932 175.954 176.870 0.028 0.000 1.010 165 L CA -0.889 54.045 54.840 0.156 0.000 0.818 165 L CB 1.070 43.223 42.059 0.157 0.000 1.306 165 L HN 0.290 nan 8.230 nan 0.000 0.430 166 Y N 1.060 121.439 120.300 0.131 0.000 2.477 166 Y HA 0.427 4.977 4.550 0.002 0.000 0.347 166 Y C -0.312 175.702 175.900 0.190 0.000 0.981 166 Y CA -0.746 57.452 58.100 0.162 0.000 1.033 166 Y CB 2.177 40.761 38.460 0.206 0.000 1.245 166 Y HN 0.307 nan 8.280 nan 0.000 0.455 167 L N 3.054 124.419 121.223 0.237 0.000 2.397 167 L HA 0.735 5.075 4.340 0.001 0.000 0.271 167 L C -0.335 176.602 176.870 0.112 0.000 1.148 167 L CA -0.055 54.842 54.840 0.095 0.000 0.825 167 L CB 0.543 42.537 42.059 -0.108 0.000 1.117 167 L HN 0.694 nan 8.230 nan 0.000 0.456 168 A N 6.090 128.897 122.820 -0.021 0.000 2.323 168 A HA 0.654 4.975 4.320 0.001 0.000 0.305 168 A C -0.768 176.694 177.584 -0.204 0.000 1.275 168 A CA -0.194 51.688 52.037 -0.258 0.000 0.804 168 A CB 0.720 19.578 19.000 -0.237 0.000 1.152 168 A HN 0.975 nan 8.150 nan 0.000 0.487 169 V N 0.319 120.114 119.914 -0.197 0.000 2.994 169 V HA 0.549 4.669 4.120 0.001 0.000 0.318 169 V C 0.471 176.536 176.094 -0.047 0.000 1.085 169 V CA -0.957 61.305 62.300 -0.064 0.000 0.998 169 V CB 1.264 33.119 31.823 0.053 0.000 1.063 169 V HN 0.892 nan 8.190 nan 0.000 0.447 170 H N 1.853 120.895 119.070 -0.047 0.000 2.929 170 H HA 0.106 4.662 4.556 0.001 0.000 0.358 170 H C 1.439 176.765 175.328 -0.003 0.000 1.111 170 H CA 1.030 57.059 56.048 -0.030 0.000 1.409 170 H CB 1.139 30.897 29.762 -0.007 0.000 1.373 170 H HN 0.881 nan 8.280 nan 0.000 0.610 171 R N 1.090 121.211 120.500 -0.631 0.000 2.189 171 R HA -0.113 4.228 4.340 0.001 0.000 0.223 171 R C 2.056 178.279 176.300 -0.127 0.000 1.092 171 R CA 1.321 57.240 56.100 -0.302 0.000 0.989 171 R CB -0.300 29.827 30.300 -0.288 0.000 0.876 171 R HN 0.507 nan 8.270 nan 0.000 0.457 172 S N 0.568 116.238 115.700 -0.051 0.000 2.419 172 S HA -0.103 4.368 4.470 0.001 0.000 0.233 172 S C 1.541 176.201 174.600 0.099 0.000 1.016 172 S CA 0.647 58.913 58.200 0.111 0.000 0.974 172 S CB -0.034 63.330 63.200 0.273 0.000 0.786 172 S HN 0.345 nan 8.310 nan 0.000 0.492 173 Q N 1.445 121.320 119.800 0.125 0.000 2.360 173 Q HA 0.198 4.539 4.340 0.001 0.000 0.202 173 Q C 2.171 178.253 176.000 0.137 0.000 0.915 173 Q CA 0.744 56.628 55.803 0.135 0.000 0.943 173 Q CB -0.067 28.807 28.738 0.226 0.000 1.064 173 Q HN 0.844 nan 8.270 nan 0.000 0.511 174 S N -0.155 115.604 115.700 0.098 0.000 2.370 174 S HA -0.152 4.318 4.470 0.001 0.000 0.226 174 S C 2.034 176.686 174.600 0.086 0.000 1.033 174 S CA 1.386 59.654 58.200 0.115 0.000 1.011 174 S CB -0.824 62.413 63.200 0.063 0.000 0.852 174 S HN 0.419 nan 8.310 nan 0.000 0.457 175 G N 1.491 110.302 108.800 0.020 0.000 2.462 175 G HA2 -0.179 3.782 3.960 0.001 0.000 0.220 175 G HA3 -0.179 3.782 3.960 0.001 0.000 0.220 175 G C 1.467 176.300 174.900 -0.111 0.000 1.121 175 G CA 0.903 45.989 45.100 -0.024 0.000 0.758 175 G HN 0.575 nan 8.290 nan 0.000 0.559 176 K N -0.778 119.478 120.400 -0.241 0.000 2.063 176 K HA -0.046 4.275 4.320 0.001 0.000 0.208 176 K C 1.704 177.854 176.600 -0.750 0.000 1.048 176 K CA 1.447 57.354 56.287 -0.633 0.000 0.928 176 K CB -0.160 31.673 32.500 -1.112 0.000 0.713 176 K HN 0.497 nan 8.250 nan 0.000 0.442 177 F N -1.320 118.648 119.950 0.031 0.000 2.740 177 F HA 0.290 4.818 4.527 0.001 0.000 0.304 177 F C 1.259 177.080 175.800 0.035 0.000 1.098 177 F CA 0.065 58.085 58.000 0.034 0.000 1.258 177 F CB 0.387 39.413 39.000 0.043 0.000 1.061 177 F HN 0.129 nan 8.300 nan 0.000 0.598 178 G N 2.037 110.946 108.800 0.182 0.000 2.562 178 G HA2 -0.356 3.605 3.960 0.001 0.000 0.250 178 G HA3 -0.356 3.605 3.960 0.001 0.000 0.250 178 G C 0.872 175.866 174.900 0.156 0.000 1.269 178 G CA 0.262 45.441 45.100 0.130 0.000 0.919 178 G HN 0.469 nan 8.290 nan 0.000 0.574 179 K N -0.346 120.127 120.400 0.122 0.000 2.400 179 K HA 0.307 4.628 4.320 0.001 0.000 0.194 179 K C 1.045 177.716 176.600 0.118 0.000 1.033 179 K CA 1.590 57.955 56.287 0.131 0.000 1.021 179 K CB 0.100 32.664 32.500 0.107 0.000 0.808 179 K HN 1.252 nan 8.250 nan 0.000 0.505 180 T N -1.305 113.305 114.554 0.093 0.000 2.883 180 T HA 0.640 4.991 4.350 0.001 0.000 0.296 180 T C -0.416 174.327 174.700 0.071 0.000 1.117 180 T CA -0.550 61.582 62.100 0.052 0.000 1.006 180 T CB 1.672 70.550 68.868 0.016 0.000 1.191 180 T HN 0.420 nan 8.240 nan 0.000 0.508 181 C N -0.328 118.992 119.300 0.034 0.000 3.295 181 C HA 0.884 5.345 4.460 0.001 0.000 0.341 181 C C -1.626 173.361 174.990 -0.005 0.000 1.418 181 C CA -1.151 57.898 59.018 0.052 0.000 1.240 181 C CB 0.737 28.532 27.740 0.091 0.000 1.562 181 C HN 1.258 nan 8.230 nan 0.000 0.457 182 K N 0.434 120.835 120.400 0.002 0.000 2.340 182 K HA 0.575 4.895 4.320 0.001 0.000 0.244 182 K C 0.470 177.033 176.600 -0.060 0.000 0.973 182 K CA -0.748 55.512 56.287 -0.045 0.000 0.828 182 K CB 2.035 34.518 32.500 -0.030 0.000 1.226 182 K HN 0.654 nan 8.250 nan 0.000 0.437 183 L N 1.165 122.292 121.223 -0.159 0.000 2.079 183 L HA -0.246 4.094 4.340 0.001 0.000 0.210 183 L C 2.332 179.184 176.870 -0.029 0.000 1.081 183 L CA 1.671 56.344 54.840 -0.278 0.000 0.752 183 L CB -0.514 41.178 42.059 -0.612 0.000 0.896 183 L HN 0.878 nan 8.230 nan 0.000 0.433 184 A N -0.382 122.441 122.820 0.005 0.000 2.070 184 A HA -0.212 4.109 4.320 0.001 0.000 0.220 184 A C 1.780 179.427 177.584 0.104 0.000 1.159 184 A CA 1.782 53.863 52.037 0.073 0.000 0.656 184 A CB -0.419 18.607 19.000 0.043 0.000 0.800 184 A HN 0.378 nan 8.150 nan 0.000 0.453 185 D N -0.277 120.188 120.400 0.107 0.000 2.312 185 D HA -0.008 4.633 4.640 0.001 0.000 0.211 185 D C 1.317 177.752 176.300 0.225 0.000 0.964 185 D CA 0.759 54.854 54.000 0.159 0.000 0.877 185 D CB -0.049 40.864 40.800 0.188 0.000 0.924 185 D HN 0.511 nan 8.370 nan 0.000 0.515 186 L N 0.501 121.855 121.223 0.217 0.000 2.728 186 L HA 0.229 4.570 4.340 0.001 0.000 0.238 186 L C 2.144 179.149 176.870 0.226 0.000 1.143 186 L CA -0.199 54.787 54.840 0.243 0.000 0.937 186 L CB 0.084 42.291 42.059 0.246 0.000 1.225 186 L HN -0.073 nan 8.230 nan 0.000 0.507 187 R N 1.335 121.956 120.500 0.202 0.000 2.170 187 R HA -0.146 4.195 4.340 0.001 0.000 0.242 187 R C 1.835 178.169 176.300 0.057 0.000 1.145 187 R CA 1.572 57.743 56.100 0.118 0.000 0.984 187 R CB -0.514 29.849 30.300 0.105 0.000 0.869 187 R HN 0.248 nan 8.270 nan 0.000 0.455 188 A N 1.297 124.168 122.820 0.085 0.000 2.195 188 A HA 0.240 4.561 4.320 0.001 0.000 0.210 188 A C 0.681 178.305 177.584 0.067 0.000 1.165 188 A CA -0.157 51.918 52.037 0.064 0.000 0.806 188 A CB 0.464 19.507 19.000 0.072 0.000 0.847 188 A HN 0.102 nan 8.150 nan 0.000 0.482 189 V N 2.217 122.184 119.914 0.088 0.000 2.488 189 V HA 0.069 4.190 4.120 0.001 0.000 0.277 189 V C -0.025 176.075 176.094 0.009 0.000 1.046 189 V CA -0.494 61.855 62.300 0.082 0.000 0.986 189 V CB 0.839 32.718 31.823 0.094 0.000 0.989 189 V HN 0.466 nan 8.190 nan 0.000 0.475 190 E N 5.769 125.975 120.200 0.011 0.000 2.159 190 E HA 0.251 4.602 4.350 0.001 0.000 0.272 190 E C -0.762 175.826 176.600 -0.019 0.000 1.138 190 E CA -0.093 56.297 56.400 -0.016 0.000 0.915 190 E CB 0.580 30.277 29.700 -0.005 0.000 1.028 190 E HN 0.503 nan 8.360 nan 0.000 0.423 191 L N 2.540 123.735 121.223 -0.047 0.000 2.343 191 L HA 0.325 4.665 4.340 0.001 0.000 0.275 191 L C 0.386 177.249 176.870 -0.013 0.000 1.056 191 L CA -0.529 54.292 54.840 -0.031 0.000 0.804 191 L CB 1.417 43.437 42.059 -0.066 0.000 1.203 191 L HN 0.346 nan 8.230 nan 0.000 0.440 192 T N 3.850 118.421 114.554 0.028 0.000 2.770 192 T HA 0.610 4.961 4.350 0.001 0.000 0.283 192 T C -0.067 174.712 174.700 0.132 0.000 0.988 192 T CA -0.393 61.745 62.100 0.063 0.000 0.957 192 T CB 0.984 69.891 68.868 0.064 0.000 0.930 192 T HN 0.279 nan 8.240 nan 0.000 0.443 193 L N 3.204 124.496 121.223 0.114 0.000 2.299 193 L HA 0.888 5.229 4.340 0.001 0.000 0.268 193 L C -0.780 176.239 176.870 0.248 0.000 1.012 193 L CA -1.338 53.555 54.840 0.088 0.000 0.816 193 L CB 1.515 43.525 42.059 -0.081 0.000 1.355 193 L HN 0.737 nan 8.230 nan 0.000 0.457 194 F N -2.038 117.987 119.950 0.125 0.000 2.744 194 F HA 0.663 5.191 4.527 0.002 0.000 0.311 194 F C -3.103 172.840 175.800 0.238 0.000 1.144 194 F CA -2.051 56.038 58.000 0.149 0.000 0.938 194 F CB 0.260 39.337 39.000 0.128 0.000 1.292 194 F HN 0.079 nan 8.300 nan 0.000 0.444 195 P HA 0.381 nan 4.420 nan 0.000 0.289 195 P C -1.012 176.414 177.300 0.211 0.000 1.299 195 P CA -0.590 62.717 63.100 0.344 0.000 0.766 195 P CB 0.707 32.639 31.700 0.385 0.000 1.226 196 R N -0.103 120.508 120.500 0.185 0.000 2.441 196 R HA 0.490 4.831 4.340 0.001 0.000 0.284 196 R C 0.879 177.253 176.300 0.124 0.000 1.070 196 R CA 0.439 56.612 56.100 0.121 0.000 1.047 196 R CB -0.097 30.261 30.300 0.096 0.000 1.016 196 R HN 0.858 nan 8.270 nan 0.000 0.477 197 G N 1.182 110.031 108.800 0.082 0.000 2.601 197 G HA2 -0.215 3.746 3.960 0.001 0.000 0.252 197 G HA3 -0.215 3.746 3.960 0.001 0.000 0.252 197 G C 0.453 175.398 174.900 0.076 0.000 1.294 197 G CA -0.022 45.118 45.100 0.066 0.000 0.912 197 G HN 1.184 nan 8.290 nan 0.000 0.574 198 G N -0.969 107.858 108.800 0.046 0.000 2.338 198 G HA2 -0.136 3.825 3.960 0.001 0.000 0.296 198 G HA3 -0.136 3.825 3.960 0.001 0.000 0.296 198 G C 0.382 175.298 174.900 0.026 0.000 1.040 198 G CA 1.436 46.548 45.100 0.020 0.000 1.004 198 G HN 0.943 nan 8.290 nan 0.000 0.509 199 R N 0.270 120.777 120.500 0.011 0.000 2.357 199 R HA 0.447 4.788 4.340 0.001 0.000 0.296 199 R C -1.990 174.299 176.300 -0.018 0.000 1.052 199 R CA -1.404 54.691 56.100 -0.009 0.000 0.988 199 R CB 0.629 30.920 30.300 -0.015 0.000 1.025 199 R HN 0.186 nan 8.270 nan 0.000 0.469 200 P HA 0.106 nan 4.420 nan 0.000 0.279 200 P C -0.699 176.556 177.300 -0.075 0.000 1.239 200 P CA -0.411 62.630 63.100 -0.099 0.000 0.789 200 P CB 1.348 32.939 31.700 -0.182 0.000 0.933 201 S N 1.207 116.872 115.700 -0.058 0.000 2.841 201 S HA 0.412 4.883 4.470 0.001 0.000 0.318 201 S C 0.721 175.368 174.600 0.078 0.000 1.127 201 S CA -0.607 57.642 58.200 0.080 0.000 0.883 201 S CB 0.289 63.565 63.200 0.126 0.000 1.271 201 S HN 0.254 nan 8.310 nan 0.000 0.567 202 F N 1.687 121.680 119.950 0.072 0.000 2.134 202 F HA 0.100 4.628 4.527 0.001 0.000 0.299 202 F C 2.441 178.179 175.800 -0.103 0.000 1.097 202 F CA 1.732 59.749 58.000 0.028 0.000 1.264 202 F CB -1.091 37.881 39.000 -0.046 0.000 1.001 202 F HN 0.710 nan 8.300 nan 0.000 0.479 203 A N 0.001 122.636 122.820 -0.308 0.000 1.933 203 A HA -0.199 4.122 4.320 0.001 0.000 0.218 203 A C 2.084 179.497 177.584 -0.285 0.000 1.175 203 A CA 1.925 53.735 52.037 -0.378 0.000 0.628 203 A CB -1.013 17.873 19.000 -0.191 0.000 0.814 203 A HN 0.482 nan 8.150 nan 0.000 0.444 204 D N -0.799 119.477 120.400 -0.207 0.000 2.144 204 D HA -0.151 4.489 4.640 0.001 0.000 0.199 204 D C 1.918 178.086 176.300 -0.220 0.000 0.984 204 D CA 1.690 55.578 54.000 -0.188 0.000 0.834 204 D CB -0.096 40.597 40.800 -0.179 0.000 0.955 204 D HN 0.628 nan 8.370 nan 0.000 0.465 205 E N 0.911 120.940 120.200 -0.285 0.000 2.072 205 E HA -0.110 4.240 4.350 0.001 0.000 0.191 205 E C 2.115 178.607 176.600 -0.179 0.000 0.985 205 E CA 0.642 56.907 56.400 -0.225 0.000 0.801 205 E CB -0.206 29.429 29.700 -0.109 0.000 0.750 205 E HN -0.035 nan 8.360 nan 0.000 0.452 206 V N 0.856 120.575 119.914 -0.326 0.000 2.233 206 V HA -0.278 3.843 4.120 0.001 0.000 0.247 206 V C 2.453 178.574 176.094 0.044 0.000 1.050 206 V CA 2.078 64.249 62.300 -0.215 0.000 1.010 206 V CB -0.516 31.064 31.823 -0.405 0.000 0.637 206 V HN 0.333 nan 8.190 nan 0.000 0.444 207 I N 0.648 121.204 120.570 -0.022 0.000 2.194 207 I HA -0.248 3.923 4.170 0.001 0.000 0.246 207 I C 2.571 178.732 176.117 0.074 0.000 1.093 207 I CA 1.837 63.156 61.300 0.032 0.000 1.355 207 I CB -0.951 37.008 38.000 -0.068 0.000 1.046 207 I HN 0.434 nan 8.210 nan 0.000 0.413 208 G N 0.931 109.735 108.800 0.006 0.000 2.446 208 G HA2 -0.214 3.747 3.960 0.001 0.000 0.217 208 G HA3 -0.214 3.747 3.960 0.001 0.000 0.217 208 G C 1.676 176.622 174.900 0.077 0.000 1.168 208 G CA 0.659 45.771 45.100 0.020 0.000 0.771 208 G HN 0.299 nan 8.290 nan 0.000 0.551 209 L N -0.882 120.368 121.223 0.046 0.000 2.093 209 L HA 0.051 4.392 4.340 0.001 0.000 0.208 209 L C 2.661 179.528 176.870 -0.004 0.000 1.085 209 L CA 0.590 55.429 54.840 -0.000 0.000 0.755 209 L CB -0.416 41.581 42.059 -0.105 0.000 0.904 209 L HN 0.125 nan 8.230 nan 0.000 0.435 210 F N 0.584 120.525 119.950 -0.016 0.000 2.069 210 F HA -0.258 4.270 4.527 0.001 0.000 0.298 210 F C 2.541 178.350 175.800 0.016 0.000 1.113 210 F CA 1.599 59.595 58.000 -0.007 0.000 1.214 210 F CB -0.300 38.683 39.000 -0.029 0.000 0.978 210 F HN -0.108 nan 8.300 nan 0.000 0.474 211 K N -1.185 119.345 120.400 0.216 0.000 2.209 211 K HA -0.234 4.087 4.320 0.001 0.000 0.204 211 K C 1.796 178.454 176.600 0.098 0.000 1.048 211 K CA 1.481 57.838 56.287 0.116 0.000 0.940 211 K CB -0.375 32.160 32.500 0.058 0.000 0.729 211 K HN 0.410 nan 8.250 nan 0.000 0.451 212 H N -0.540 118.542 119.070 0.021 0.000 2.470 212 H HA 0.069 4.626 4.556 0.001 0.000 0.289 212 H C 1.430 176.756 175.328 -0.003 0.000 1.033 212 H CA 0.943 56.990 56.048 -0.000 0.000 1.331 212 H CB 0.307 30.061 29.762 -0.015 0.000 1.414 212 H HN 0.194 nan 8.280 nan 0.000 0.545 213 A N -0.417 122.505 122.820 0.169 0.000 2.278 213 A HA 0.317 4.638 4.320 0.001 0.000 0.212 213 A C 1.598 179.230 177.584 0.082 0.000 1.213 213 A CA 0.639 52.732 52.037 0.092 0.000 0.840 213 A CB -0.488 18.514 19.000 0.003 0.000 0.866 213 A HN 0.630 nan 8.150 nan 0.000 0.489 214 G N -1.075 107.775 108.800 0.084 0.000 2.137 214 G HA2 -0.199 3.762 3.960 0.001 0.000 0.237 214 G HA3 -0.199 3.762 3.960 0.001 0.000 0.237 214 G C -0.156 174.790 174.900 0.075 0.000 1.002 214 G CA 0.387 45.524 45.100 0.062 0.000 0.702 214 G HN 0.467 nan 8.290 nan 0.000 0.515 215 I N 0.264 120.905 120.570 0.118 0.000 2.545 215 I HA 0.432 4.603 4.170 0.001 0.000 0.292 215 I C -0.553 175.626 176.117 0.103 0.000 1.040 215 I CA -1.022 60.359 61.300 0.135 0.000 1.068 215 I CB 1.902 40.051 38.000 0.248 0.000 1.251 215 I HN -0.123 nan 8.210 nan 0.000 0.424 216 E N 6.899 127.113 120.200 0.023 0.000 2.152 216 E HA 0.296 4.647 4.350 0.001 0.000 0.285 216 E C -2.293 174.216 176.600 -0.151 0.000 1.043 216 E CA -1.909 54.463 56.400 -0.046 0.000 0.839 216 E CB 0.386 30.060 29.700 -0.042 0.000 1.069 216 E HN 0.249 nan 8.360 nan 0.000 0.399 217 P HA 0.172 nan 4.420 nan 0.000 0.275 217 P C -0.296 176.790 177.300 -0.356 0.000 1.228 217 P CA -0.425 62.284 63.100 -0.651 0.000 0.786 217 P CB 0.897 31.930 31.700 -1.112 0.000 0.927 218 R N 2.969 123.285 120.500 -0.306 0.000 2.205 218 R HA 0.304 4.645 4.340 0.001 0.000 0.342 218 R C -0.416 175.783 176.300 -0.168 0.000 1.058 218 R CA -0.422 55.574 56.100 -0.172 0.000 0.904 218 R CB -0.153 30.082 30.300 -0.109 0.000 1.089 218 R HN 0.353 nan 8.270 nan 0.000 0.471 219 I N 4.685 125.172 120.570 -0.139 0.000 2.328 219 I HA 0.190 4.361 4.170 0.001 0.000 0.287 219 I C 1.026 177.105 176.117 -0.064 0.000 1.012 219 I CA -0.265 60.969 61.300 -0.109 0.000 1.195 219 I CB 0.807 38.741 38.000 -0.110 0.000 1.350 219 I HN 0.746 nan 8.210 nan 0.000 0.464 220 A N 7.704 130.496 122.820 -0.045 0.000 2.016 220 A HA 0.100 4.421 4.320 0.001 0.000 0.217 220 A C 0.948 178.522 177.584 -0.016 0.000 1.162 220 A CA 0.779 52.800 52.037 -0.026 0.000 0.662 220 A CB 0.274 19.264 19.000 -0.018 0.000 0.812 220 A HN 0.795 nan 8.150 nan 0.000 0.450 221 R N -3.070 117.424 120.500 -0.010 0.000 2.828 221 R HA 0.474 4.815 4.340 0.001 0.000 0.280 221 R C -2.395 173.917 176.300 0.019 0.000 1.020 221 R CA -0.720 55.382 56.100 0.004 0.000 0.855 221 R CB 0.673 30.978 30.300 0.010 0.000 1.278 221 R HN -0.020 nan 8.270 nan 0.000 0.495 222 V N 2.288 122.220 119.914 0.031 0.000 2.376 222 V HA 0.432 4.553 4.120 0.001 0.000 0.287 222 V C 0.504 176.647 176.094 0.083 0.000 1.015 222 V CA -0.596 61.740 62.300 0.060 0.000 0.834 222 V CB 1.108 32.955 31.823 0.040 0.000 1.001 222 V HN 0.625 nan 8.190 nan 0.000 0.428 223 V N 2.268 122.256 119.914 0.123 0.000 3.234 223 V HA 0.550 4.671 4.120 0.001 0.000 0.317 223 V C 1.238 177.418 176.094 0.143 0.000 1.081 223 V CA -0.154 62.208 62.300 0.103 0.000 1.037 223 V CB 1.536 33.399 31.823 0.066 0.000 1.148 223 V HN 0.864 nan 8.190 nan 0.000 0.453 224 E N 0.681 120.934 120.200 0.089 0.000 2.208 224 E HA 0.055 4.406 4.350 0.001 0.000 0.193 224 E C -0.081 176.587 176.600 0.114 0.000 0.988 224 E CA 1.006 57.466 56.400 0.100 0.000 0.828 224 E CB -0.204 29.529 29.700 0.055 0.000 0.763 224 E HN 0.982 nan 8.360 nan 0.000 0.478 225 D N -1.742 118.674 120.400 0.026 0.000 2.713 225 D HA 0.290 4.931 4.640 0.001 0.000 0.306 225 D C 0.390 176.343 176.300 -0.579 0.000 1.299 225 D CA -0.180 53.760 54.000 -0.100 0.000 0.823 225 D CB 0.427 41.167 40.800 -0.099 0.000 1.353 225 D HN -0.076 nan 8.370 nan 0.000 0.447 226 A N -0.285 121.949 122.820 -0.976 0.000 1.948 226 A HA -0.134 4.187 4.320 0.001 0.000 0.220 226 A C 1.893 179.085 177.584 -0.653 0.000 1.177 226 A CA 2.562 53.812 52.037 -1.311 0.000 0.636 226 A CB -1.302 17.255 19.000 -0.739 0.000 0.815 226 A HN 0.617 nan 8.150 nan 0.000 0.449 227 T N 0.046 114.388 114.554 -0.353 0.000 2.746 227 T HA -0.012 4.339 4.350 0.001 0.000 0.267 227 T C 2.218 176.777 174.700 -0.234 0.000 1.039 227 T CA 1.590 63.548 62.100 -0.236 0.000 1.142 227 T CB -0.401 68.402 68.868 -0.108 0.000 0.866 227 T HN 0.619 nan 8.240 nan 0.000 0.444 228 A N 1.233 123.933 122.820 -0.200 0.000 1.930 228 A HA 0.222 4.543 4.320 0.001 0.000 0.217 228 A C 2.600 180.093 177.584 -0.152 0.000 1.175 228 A CA 1.716 53.670 52.037 -0.138 0.000 0.627 228 A CB -0.970 17.980 19.000 -0.084 0.000 0.815 228 A HN 0.497 nan 8.150 nan 0.000 0.443 229 A N -0.365 122.329 122.820 -0.211 0.000 1.898 229 A HA 0.030 4.351 4.320 0.001 0.000 0.216 229 A C 2.167 179.641 177.584 -0.183 0.000 1.181 229 A CA 1.381 53.330 52.037 -0.147 0.000 0.620 229 A CB -0.541 18.389 19.000 -0.116 0.000 0.819 229 A HN 0.447 nan 8.150 nan 0.000 0.442 230 L N -0.704 120.335 121.223 -0.307 0.000 2.017 230 L HA -0.181 4.160 4.340 0.001 0.000 0.208 230 L C 3.122 179.834 176.870 -0.264 0.000 1.073 230 L CA 1.146 55.761 54.840 -0.374 0.000 0.745 230 L CB -0.507 41.140 42.059 -0.687 0.000 0.894 230 L HN 0.419 nan 8.230 nan 0.000 0.432 231 A N -0.020 122.667 122.820 -0.220 0.000 1.908 231 A HA -0.195 4.126 4.320 0.001 0.000 0.218 231 A C 2.231 179.768 177.584 -0.078 0.000 1.181 231 A CA 1.611 53.576 52.037 -0.121 0.000 0.627 231 A CB -0.793 18.151 19.000 -0.094 0.000 0.818 231 A HN 0.386 nan 8.150 nan 0.000 0.445 232 L N -0.861 120.313 121.223 -0.081 0.000 2.141 232 L HA -0.135 4.205 4.340 0.001 0.000 0.209 232 L C 2.673 179.517 176.870 -0.044 0.000 1.094 232 L CA 1.639 56.447 54.840 -0.053 0.000 0.763 232 L CB -0.730 41.303 42.059 -0.043 0.000 0.908 232 L HN 0.339 nan 8.230 nan 0.000 0.437 233 T N -0.768 113.753 114.554 -0.055 0.000 2.857 233 T HA -0.166 4.185 4.350 0.001 0.000 0.266 233 T C 1.874 176.600 174.700 0.043 0.000 1.048 233 T CA 1.044 63.127 62.100 -0.028 0.000 1.139 233 T CB -0.093 68.725 68.868 -0.084 0.000 0.874 233 T HN 0.214 nan 8.240 nan 0.000 0.455 234 M N 1.004 120.613 119.600 0.015 0.000 2.159 234 M HA -0.016 4.465 4.480 0.001 0.000 0.263 234 M C 2.207 178.580 176.300 0.121 0.000 1.063 234 M CA 1.242 56.596 55.300 0.091 0.000 1.110 234 M CB -0.161 32.460 32.600 0.035 0.000 1.374 234 M HN 0.284 nan 8.290 nan 0.000 0.411 235 A N -0.821 122.010 122.820 0.018 0.000 2.235 235 A HA 0.286 4.607 4.320 0.001 0.000 0.208 235 A C 1.605 179.092 177.584 -0.162 0.000 1.172 235 A CA 0.856 52.868 52.037 -0.042 0.000 0.786 235 A CB -0.920 18.055 19.000 -0.042 0.000 0.804 235 A HN 0.726 nan 8.150 nan 0.000 0.479 236 G N -2.029 106.627 108.800 -0.240 0.000 2.179 236 G HA2 -0.141 3.820 3.960 0.001 0.000 0.260 236 G HA3 -0.141 3.820 3.960 0.001 0.000 0.260 236 G C 1.093 175.900 174.900 -0.156 0.000 0.977 236 G CA 0.772 45.633 45.100 -0.398 0.000 0.641 236 G HN 1.470 nan 8.290 nan 0.000 0.533 237 A N -0.655 122.110 122.820 -0.092 0.000 2.208 237 A HA 0.805 5.126 4.320 0.001 0.000 0.209 237 A C 1.303 178.870 177.584 -0.029 0.000 1.161 237 A CA 1.787 53.791 52.037 -0.054 0.000 0.782 237 A CB -0.070 18.903 19.000 -0.045 0.000 0.816 237 A HN 2.202 nan 8.150 nan 0.000 0.477 238 A N -1.628 121.180 122.820 -0.020 0.000 2.593 238 A HA 0.733 5.054 4.320 0.001 0.000 0.290 238 A C -0.545 177.041 177.584 0.003 0.000 1.126 238 A CA -0.351 51.682 52.037 -0.006 0.000 0.695 238 A CB 0.849 19.844 19.000 -0.008 0.000 1.290 238 A HN 0.202 nan 8.150 nan 0.000 0.414 239 S N -0.300 115.403 115.700 0.005 0.000 2.526 239 S HA 0.845 5.316 4.470 0.001 0.000 0.293 239 S C -0.229 174.378 174.600 0.011 0.000 1.092 239 S CA -0.390 57.805 58.200 -0.008 0.000 0.980 239 S CB 1.699 64.891 63.200 -0.015 0.000 1.048 239 S HN 1.041 nan 8.310 nan 0.000 0.483 240 S N 1.104 116.818 115.700 0.023 0.000 2.806 240 S HA 0.807 5.278 4.470 0.001 0.000 0.306 240 S C -1.685 173.001 174.600 0.142 0.000 1.167 240 S CA -0.668 57.596 58.200 0.107 0.000 0.847 240 S CB 0.680 63.981 63.200 0.168 0.000 1.216 240 S HN 0.602 nan 8.310 nan 0.000 0.532 241 I N 1.994 122.708 120.570 0.240 0.000 2.533 241 I HA 0.555 4.726 4.170 0.001 0.000 0.290 241 I C -1.029 175.364 176.117 0.460 0.000 1.056 241 I CA -0.844 60.622 61.300 0.277 0.000 1.057 241 I CB 1.953 40.066 38.000 0.188 0.000 1.240 241 I HN 0.509 nan 8.210 nan 0.000 0.423 242 V N 3.454 123.636 119.914 0.447 0.000 3.007 242 V HA 0.707 4.828 4.120 0.001 0.000 0.311 242 V C -2.938 173.330 176.094 0.289 0.000 1.120 242 V CA -2.562 59.977 62.300 0.397 0.000 0.980 242 V CB 1.862 33.864 31.823 0.299 0.000 1.033 242 V HN 0.389 nan 8.190 nan 0.000 0.429 243 P HA 0.322 nan 4.420 nan 0.000 0.272 243 P C 0.859 178.205 177.300 0.078 0.000 1.240 243 P CA 0.541 63.696 63.100 0.092 0.000 0.791 243 P CB 0.845 32.513 31.700 -0.054 0.000 0.978 244 A N 1.383 124.287 122.820 0.141 0.000 1.917 244 A HA -0.230 4.091 4.320 0.001 0.000 0.219 244 A C 2.276 179.772 177.584 -0.147 0.000 1.182 244 A CA 2.427 54.474 52.037 0.016 0.000 0.633 244 A CB -1.877 17.219 19.000 0.160 0.000 0.819 244 A HN 0.529 nan 8.150 nan 0.000 0.448 245 S N -0.706 114.962 115.700 -0.054 0.000 2.380 245 S HA -0.190 4.281 4.470 0.001 0.000 0.229 245 S C 1.880 176.447 174.600 -0.055 0.000 1.043 245 S CA 1.678 59.861 58.200 -0.028 0.000 1.038 245 S CB -0.542 62.686 63.200 0.048 0.000 0.872 245 S HN 0.408 nan 8.310 nan 0.000 0.456 246 V N 1.449 121.280 119.914 -0.138 0.000 2.307 246 V HA -0.113 4.008 4.120 0.001 0.000 0.245 246 V C 2.503 178.461 176.094 -0.226 0.000 1.045 246 V CA 1.618 63.795 62.300 -0.206 0.000 1.024 246 V CB -1.084 30.567 31.823 -0.286 0.000 0.651 246 V HN 0.547 nan 8.190 nan 0.000 0.449 247 A N -0.146 122.297 122.820 -0.627 0.000 2.168 247 A HA 0.135 4.455 4.320 0.001 0.000 0.215 247 A C 2.242 179.309 177.584 -0.862 0.000 1.152 247 A CA 1.335 52.560 52.037 -1.354 0.000 0.716 247 A CB -0.480 17.444 19.000 -1.793 0.000 0.794 247 A HN 0.544 nan 8.150 nan 0.000 0.465 248 A N -0.543 121.977 122.820 -0.499 0.000 2.168 248 A HA 0.276 4.597 4.320 0.001 0.000 0.215 248 A C 0.823 178.225 177.584 -0.303 0.000 1.152 248 A CA 0.323 52.161 52.037 -0.333 0.000 0.716 248 A CB -0.315 18.560 19.000 -0.209 0.000 0.794 248 A HN 0.448 nan 8.150 nan 0.000 0.465 249 I N 0.536 120.889 120.570 -0.362 0.000 2.353 249 I HA 0.234 4.405 4.170 0.001 0.000 0.293 249 I C 0.115 175.855 176.117 -0.629 0.000 0.992 249 I CA -0.764 60.216 61.300 -0.534 0.000 1.268 249 I CB 1.240 38.823 38.000 -0.694 0.000 1.387 249 I HN -0.014 nan 8.210 nan 0.000 0.478 250 R N 5.941 126.167 120.500 -0.456 0.000 3.710 250 R HA 0.100 4.441 4.340 0.001 0.000 0.201 250 R C -1.188 175.001 176.300 -0.184 0.000 1.641 250 R CA -0.401 55.570 56.100 -0.214 0.000 1.390 250 R CB -0.650 29.576 30.300 -0.122 0.000 1.341 250 R HN 0.441 nan 8.270 nan 0.000 0.728 251 W N 3.266 124.629 121.300 0.105 0.000 2.193 251 W HA 0.098 4.759 4.660 0.001 0.000 0.338 251 W C -1.447 175.103 176.519 0.051 0.000 1.310 251 W CA -1.397 55.998 57.345 0.083 0.000 1.243 251 W CB -0.246 29.281 29.460 0.113 0.000 1.165 251 W HN 0.308 nan 8.180 nan 0.000 0.566 252 P HA 0.022 nan 4.420 nan 0.000 0.275 252 P C -0.068 177.295 177.300 0.105 0.000 1.228 252 P CA 0.163 63.342 63.100 0.131 0.000 0.786 252 P CB 0.770 32.533 31.700 0.105 0.000 0.927 253 D N -0.723 119.689 120.400 0.019 0.000 3.079 253 D HA -0.163 4.478 4.640 0.001 0.000 0.214 253 D C -0.105 176.095 176.300 -0.167 0.000 1.145 253 D CA 1.120 55.060 54.000 -0.100 0.000 0.958 253 D CB -1.338 39.464 40.800 0.003 0.000 1.117 253 D HN 0.403 nan 8.370 nan 0.000 0.416 254 I N 0.493 121.018 120.570 -0.074 0.000 2.433 254 I HA 0.524 4.695 4.170 0.001 0.000 0.292 254 I C 0.334 176.334 176.117 -0.195 0.000 1.001 254 I CA -0.798 60.390 61.300 -0.186 0.000 1.119 254 I CB 1.908 39.780 38.000 -0.213 0.000 1.289 254 I HN -0.042 nan 8.210 nan 0.000 0.438 255 A N 6.747 129.425 122.820 -0.236 0.000 2.304 255 A HA 0.772 5.093 4.320 0.001 0.000 0.323 255 A C -1.086 176.379 177.584 -0.198 0.000 1.195 255 A CA -0.268 51.705 52.037 -0.106 0.000 0.826 255 A CB 0.387 19.379 19.000 -0.013 0.000 1.184 255 A HN 0.544 nan 8.150 nan 0.000 0.496 256 F N 1.310 121.320 119.950 0.100 0.000 2.450 256 F HA 0.629 5.157 4.527 0.001 0.000 0.332 256 F C 0.681 176.598 175.800 0.194 0.000 1.093 256 F CA -0.138 57.951 58.000 0.147 0.000 1.003 256 F CB 2.282 41.355 39.000 0.122 0.000 1.151 256 F HN 0.659 nan 8.300 nan 0.000 0.474 257 A N 3.729 126.766 122.820 0.362 0.000 2.335 257 A HA 0.577 4.898 4.320 0.001 0.000 0.304 257 A C -0.361 177.313 177.584 0.151 0.000 1.118 257 A CA -0.839 51.346 52.037 0.247 0.000 0.757 257 A CB 0.870 19.958 19.000 0.147 0.000 1.188 257 A HN 0.848 nan 8.150 nan 0.000 0.460 258 R N 2.184 122.675 120.500 -0.014 0.000 2.570 258 R HA 0.261 4.602 4.340 0.001 0.000 0.277 258 R C -0.746 175.393 176.300 -0.267 0.000 1.039 258 R CA 0.292 56.075 56.100 -0.528 0.000 1.065 258 R CB 0.142 30.118 30.300 -0.540 0.000 0.964 258 R HN 0.669 nan 8.270 nan 0.000 0.428 259 I N 5.405 125.799 120.570 -0.293 0.000 2.331 259 I HA 0.151 4.322 4.170 0.001 0.000 0.292 259 I C 0.032 176.051 176.117 -0.164 0.000 0.998 259 I CA -0.721 60.478 61.300 -0.168 0.000 1.267 259 I CB 1.629 39.542 38.000 -0.145 0.000 1.386 259 I HN 0.362 nan 8.210 nan 0.000 0.476 260 V N 5.344 125.187 119.914 -0.118 0.000 2.427 260 V HA 1.014 5.135 4.120 0.001 0.000 0.286 260 V C -0.092 175.947 176.094 -0.092 0.000 1.034 260 V CA 0.056 62.297 62.300 -0.099 0.000 0.893 260 V CB 1.080 32.861 31.823 -0.072 0.000 0.982 260 V HN 0.953 nan 8.190 nan 0.000 0.452 261 G N 2.724 111.472 108.800 -0.087 0.000 2.405 261 G HA2 0.282 4.243 3.960 0.001 0.000 0.303 261 G HA3 0.282 4.243 3.960 0.001 0.000 0.303 261 G C -0.097 174.755 174.900 -0.081 0.000 1.644 261 G CA 0.191 45.238 45.100 -0.088 0.000 0.899 261 G HN 1.052 nan 8.290 nan 0.000 0.667 262 T N 0.071 114.580 114.554 -0.075 0.000 2.746 262 T HA -0.096 4.255 4.350 0.001 0.000 0.267 262 T C 2.317 176.973 174.700 -0.072 0.000 1.039 262 T CA 2.077 64.139 62.100 -0.063 0.000 1.142 262 T CB -0.182 68.654 68.868 -0.054 0.000 0.866 262 T HN 0.471 nan 8.240 nan 0.000 0.444 263 R N 0.254 120.686 120.500 -0.113 0.000 2.236 263 R HA 0.136 4.477 4.340 0.001 0.000 0.208 263 R C 0.681 176.931 176.300 -0.083 0.000 1.036 263 R CA 0.147 56.174 56.100 -0.122 0.000 1.001 263 R CB 0.092 30.242 30.300 -0.250 0.000 0.896 263 R HN 0.249 nan 8.270 nan 0.000 0.464 264 V N 2.634 122.496 119.914 -0.086 0.000 2.157 264 V HA 0.073 4.194 4.120 0.001 0.000 0.241 264 V C 0.054 176.140 176.094 -0.014 0.000 1.349 264 V CA 0.647 62.907 62.300 -0.066 0.000 1.319 264 V CB -0.696 31.062 31.823 -0.107 0.000 1.421 264 V HN 0.165 nan 8.190 nan 0.000 0.501 265 K N 1.832 122.250 120.400 0.030 0.000 2.551 265 K HA 0.771 5.092 4.320 0.001 0.000 0.269 265 K C -1.267 175.406 176.600 0.122 0.000 0.949 265 K CA -0.719 55.605 56.287 0.062 0.000 0.849 265 K CB 3.153 35.674 32.500 0.035 0.000 1.411 265 K HN 0.276 nan 8.250 nan 0.000 0.432 266 V N -0.634 119.355 119.914 0.124 0.000 2.709 266 V HA 0.699 4.820 4.120 0.001 0.000 0.308 266 V C -2.773 173.315 176.094 -0.009 0.000 1.062 266 V CA -2.443 59.931 62.300 0.123 0.000 0.901 266 V CB 1.596 33.570 31.823 0.253 0.000 1.003 266 V HN 0.594 nan 8.190 nan 0.000 0.425 267 P HA 0.492 nan 4.420 nan 0.000 0.276 267 P C -0.605 176.635 177.300 -0.101 0.000 1.244 267 P CA -0.327 62.696 63.100 -0.129 0.000 0.801 267 P CB 1.075 32.651 31.700 -0.207 0.000 1.006 268 I N 0.355 120.924 120.570 -0.000 0.000 2.331 268 I HA 0.344 4.514 4.170 0.001 0.000 0.292 268 I C 0.394 176.579 176.117 0.113 0.000 0.998 268 I CA -0.113 61.242 61.300 0.092 0.000 1.267 268 I CB 0.938 39.039 38.000 0.168 0.000 1.386 268 I HN 0.140 nan 8.210 nan 0.000 0.476 269 S N 4.412 120.202 115.700 0.151 0.000 2.542 269 S HA 0.677 5.148 4.470 0.001 0.000 0.293 269 S C -0.535 174.162 174.600 0.161 0.000 1.089 269 S CA -0.730 57.561 58.200 0.152 0.000 0.961 269 S CB 1.954 65.246 63.200 0.155 0.000 1.062 269 S HN 0.869 nan 8.310 nan 0.000 0.483 270 C N 1.489 120.744 119.300 -0.076 0.000 2.667 270 C HA 0.946 5.407 4.460 0.001 0.000 0.323 270 C C -0.542 174.218 174.990 -0.384 0.000 1.214 270 C CA -1.142 57.642 59.018 -0.391 0.000 1.721 270 C CB -0.416 26.788 27.740 -0.892 0.000 2.275 270 C HN 0.954 nan 8.230 nan 0.000 0.491 271 I N 0.012 120.251 120.570 -0.551 0.000 2.689 271 I HA 1.005 5.176 4.170 0.001 0.000 0.299 271 I C -0.912 175.017 176.117 -0.314 0.000 1.059 271 I CA -0.744 60.170 61.300 -0.643 0.000 1.055 271 I CB 1.938 39.382 38.000 -0.927 0.000 1.243 271 I HN 0.847 nan 8.210 nan 0.000 0.425 272 F N 0.682 120.509 119.950 -0.205 0.000 2.668 272 F HA 0.598 5.126 4.527 0.001 0.000 0.309 272 F C -0.415 175.329 175.800 -0.093 0.000 1.117 272 F CA -1.222 56.706 58.000 -0.121 0.000 0.951 272 F CB 1.053 40.023 39.000 -0.049 0.000 1.323 272 F HN 0.527 nan 8.300 nan 0.000 0.451 273 R N 2.139 122.729 120.500 0.151 0.000 2.522 273 R HA 0.087 4.428 4.340 0.001 0.000 0.284 273 R C 0.953 177.370 176.300 0.196 0.000 1.032 273 R CA 0.115 56.270 56.100 0.093 0.000 1.049 273 R CB 0.832 31.170 30.300 0.062 0.000 0.956 273 R HN 0.999 nan 8.270 nan 0.000 0.422 274 K N 2.400 122.872 120.400 0.121 0.000 2.374 274 K HA -0.003 4.318 4.320 0.001 0.000 0.196 274 K C 0.150 176.814 176.600 0.107 0.000 1.023 274 K CA 0.391 56.772 56.287 0.157 0.000 1.103 274 K CB 0.511 33.062 32.500 0.086 0.000 0.848 274 K HN 0.492 nan 8.250 nan 0.000 0.528 275 E N 1.780 122.027 120.200 0.079 0.000 2.226 275 E HA 0.102 4.453 4.350 0.001 0.000 0.238 275 E C -0.048 176.586 176.600 0.056 0.000 0.859 275 E CA 0.404 56.839 56.400 0.057 0.000 1.114 275 E CB 0.254 29.979 29.700 0.043 0.000 1.184 275 E HN 0.021 nan 8.360 nan 0.000 0.517 276 K N 1.996 122.425 120.400 0.049 0.000 2.449 276 K HA 0.090 4.411 4.320 0.001 0.000 0.237 276 K C -0.699 175.932 176.600 0.052 0.000 1.265 276 K CA 0.050 56.363 56.287 0.043 0.000 1.193 276 K CB 0.017 32.538 32.500 0.034 0.000 1.515 276 K HN 0.213 nan 8.250 nan 0.000 0.259 277 Q N 2.910 122.741 119.800 0.053 0.000 2.296 277 Q HA 0.113 4.453 4.340 0.001 0.000 0.263 277 Q C -2.017 174.014 176.000 0.051 0.000 1.026 277 Q CA -1.778 54.057 55.803 0.053 0.000 0.912 277 Q CB 0.591 29.347 28.738 0.029 0.000 1.198 277 Q HN 0.289 nan 8.270 nan 0.000 0.407 278 P HA 0.130 nan 4.420 nan 0.000 0.274 278 P C -2.334 174.988 177.300 0.037 0.000 1.246 278 P CA -1.518 61.624 63.100 0.070 0.000 0.795 278 P CB 0.408 32.186 31.700 0.130 0.000 1.006 279 P HA -0.144 nan 4.420 nan 0.000 0.215 279 P C 1.672 178.977 177.300 0.008 0.000 1.153 279 P CA 0.715 63.826 63.100 0.018 0.000 0.853 279 P CB -0.211 31.501 31.700 0.020 0.000 0.788 280 I N -0.934 119.622 120.570 -0.025 0.000 2.118 280 I HA -0.256 3.915 4.170 0.001 0.000 0.241 280 I C 2.022 178.092 176.117 -0.077 0.000 1.070 280 I CA 1.563 62.827 61.300 -0.059 0.000 1.327 280 I CB -0.909 36.965 38.000 -0.210 0.000 1.034 280 I HN -0.181 nan 8.210 nan 0.000 0.405 281 L N 1.007 122.155 121.223 -0.125 0.000 1.994 281 L HA -0.102 4.239 4.340 0.001 0.000 0.208 281 L C 2.546 179.371 176.870 -0.074 0.000 1.071 281 L CA 2.334 57.120 54.840 -0.090 0.000 0.745 281 L CB -1.400 40.650 42.059 -0.015 0.000 0.892 281 L HN 0.314 nan 8.230 nan 0.000 0.431 282 A N -0.612 122.177 122.820 -0.052 0.000 1.958 282 A HA -0.314 4.007 4.320 0.001 0.000 0.221 282 A C 2.477 180.051 177.584 -0.017 0.000 1.178 282 A CA 2.192 54.199 52.037 -0.051 0.000 0.642 282 A CB -0.652 18.339 19.000 -0.014 0.000 0.816 282 A HN 0.487 nan 8.150 nan 0.000 0.453 283 R N -1.996 118.533 120.500 0.047 0.000 2.092 283 R HA -0.035 4.306 4.340 0.001 0.000 0.231 283 R C 1.826 178.238 176.300 0.186 0.000 1.119 283 R CA 1.535 57.716 56.100 0.135 0.000 0.970 283 R CB -0.508 29.919 30.300 0.211 0.000 0.864 283 R HN 0.568 nan 8.270 nan 0.000 0.440 284 F N -0.196 119.690 119.950 -0.106 0.000 2.206 284 F HA -0.111 4.417 4.527 0.002 0.000 0.298 284 F C 1.768 177.467 175.800 -0.169 0.000 1.090 284 F CA 1.047 58.841 58.000 -0.343 0.000 1.323 284 F CB -0.244 38.363 39.000 -0.656 0.000 1.028 284 F HN -0.214 nan 8.300 nan 0.000 0.492 285 V N 0.601 120.370 119.914 -0.241 0.000 2.261 285 V HA -0.314 3.807 4.120 0.001 0.000 0.246 285 V C 2.249 178.215 176.094 -0.213 0.000 1.047 285 V CA 2.341 64.420 62.300 -0.368 0.000 1.015 285 V CB -0.774 30.748 31.823 -0.502 0.000 0.642 285 V HN 0.307 nan 8.190 nan 0.000 0.446 286 E N -0.434 119.700 120.200 -0.110 0.000 2.086 286 E HA -0.367 3.984 4.350 0.001 0.000 0.205 286 E C 2.106 178.673 176.600 -0.056 0.000 1.027 286 E CA 2.202 58.572 56.400 -0.049 0.000 0.830 286 E CB -0.375 29.330 29.700 0.008 0.000 0.751 286 E HN 0.834 nan 8.360 nan 0.000 0.456 287 H N 0.188 119.184 119.070 -0.124 0.000 2.319 287 H HA -0.103 4.454 4.556 0.001 0.000 0.299 287 H C 1.928 177.140 175.328 -0.193 0.000 1.092 287 H CA 1.861 57.844 56.048 -0.108 0.000 1.302 287 H CB -0.149 29.610 29.762 -0.004 0.000 1.373 287 H HN -0.021 nan 8.280 nan 0.000 0.497 288 V N 0.476 120.119 119.914 -0.453 0.000 2.255 288 V HA -0.191 3.930 4.120 0.001 0.000 0.243 288 V C 2.586 178.545 176.094 -0.224 0.000 1.038 288 V CA 1.927 63.990 62.300 -0.395 0.000 1.008 288 V CB -0.635 30.974 31.823 -0.358 0.000 0.645 288 V HN 0.330 nan 8.190 nan 0.000 0.449 289 R N -0.071 120.340 120.500 -0.148 0.000 2.270 289 R HA -0.289 4.052 4.340 0.001 0.000 0.260 289 R C 2.420 178.667 176.300 -0.089 0.000 1.127 289 R CA 2.479 58.534 56.100 -0.076 0.000 0.969 289 R CB -0.365 29.902 30.300 -0.054 0.000 0.918 289 R HN 0.493 nan 8.270 nan 0.000 0.455 290 R N -1.380 119.039 120.500 -0.135 0.000 2.057 290 R HA 0.027 4.368 4.340 0.001 0.000 0.229 290 R C 2.520 178.744 176.300 -0.127 0.000 1.136 290 R CA 1.397 57.426 56.100 -0.119 0.000 0.952 290 R CB -0.429 29.799 30.300 -0.120 0.000 0.848 290 R HN 0.130 nan 8.270 nan 0.000 0.430 291 S N 1.119 116.698 115.700 -0.202 0.000 2.372 291 S HA -0.162 4.309 4.470 0.001 0.000 0.227 291 S C 1.231 175.788 174.600 -0.072 0.000 1.044 291 S CA 1.166 59.277 58.200 -0.149 0.000 1.050 291 S CB -0.347 62.735 63.200 -0.196 0.000 0.901 291 S HN 0.490 nan 8.310 nan 0.000 0.447 292 A N 0.000 122.783 122.820 -0.061 0.000 2.254 292 A HA 0.000 4.321 4.320 0.001 0.000 0.244 292 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 292 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486